N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 491256
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CC2)O)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)[C@@H]1CC[C@@H](CC1)O
• InChI: InChI=1S/C20H28N2O4/c1-13(23)21-19-12-22(20(25)15-3-7-16(24)8-4-15)11-18(19)14-5-9-17(26-2)10-6-14/h5-6,9-10,15-16,18-19,24H,3-4,7-8,11-12H2,1-2H3,(H,21,23)/t15-,16+,18-,19+/m0/s1
• InChIKey: STSAPKKRGINSMT-OGWHTMIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-(4-methoxyphenyl)-1-[(1s,4s)-4-hydroxycyclohexanecarbonyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(cis-4-hydroxycyclohexyl)carbonyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.539626
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5693676
• LogD (pH = 7.4): 0.5693684
• Log P: 0.5693684
• Molar Refractivity: 98.0658 cm^3
• Polarizability: 38.3806 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.75
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4