(3S,4S)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 552036
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C20H29N3O2/c1-14-16-10-15(25-2)6-7-17(16)21-18(14)11-22-12-19(20(24)13-22)23-8-4-3-5-9-23/h6-7,10,19-21,24H,3-5,8-9,11-13H2,1-2H3/t19-,20-/m0/s1
• InChIKey: QBUFMBPXCNZIBH-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-(piperidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-piperidin-1-ylpyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.184375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.98438656
• LogD (pH = 7.4): 0.55532444
• Log P: 2.4160736
• Molar Refractivity: 100.8939 cm^3
• Polarizability: 40.461777 Å^3
• Polar Surface Area: 51.73 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: 1.81
• LOG S: -2.24
• Polar Surface Area: 51.73 Å^2
• Rotatable Bonds: 4