2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine

• ChemBase ID: 335344
• Molecular Formular: C32H41N5O4S
• Molecular Mass: 591.76404
• Monoisotopic Mass: 591.28792582
• SMILES: N1([C@H](C(=O)N2CCN(C3C4CC5CC3CC(C4)C5)CC2)C[C@H](C1)Sc1ncccn1)Cc1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(CN2C[C@@H](C[C@H]2C(=O)N2CCN(CC2)C2C3CC4CC2CC(C3)C4)Sc2ncccn2)cc2c1OCO2
• InChI: InChI=1S/C32H41N5O4S/c1-39-27-14-22(15-28-30(27)41-19-40-28)17-37-18-25(42-32-33-3-2-4-34-32)16-26(37)31(38)36-7-5-35(6-8-36)29-23-10-20-9-21(12-23)13-24(29)11-20/h2-4,14-15,20-21,23-26,29H,5-13,16-19H2,1H3/t20?,21?,23?,24?,25-,26+,29?/m1/s1
• InChIKey: XUHSXQLZVNMOEG-XWHBCDNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• IUPAC Traditional name: 2-{[(3R,5S)-5-[4-(adamantan-2-yl)piperazine-1-carbonyl]-1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]sulfanyl}pyrimidine
• Synonyms: 2-({(3R,5S)-5-{[4-(2-adamantyl)-1-piperazinyl]carbonyl}-1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-pyrrolidinyl}thio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): -0.41410187
• LogD (pH = 7.4): 2.1628757
• Log P: 3.581382
• Molar Refractivity: 161.9768 cm^3
• Polarizability: 63.65198 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 4.59
• LOG S: -3.08
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 6