(3S,4S)-4-(pyrrolidin-1-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol

• ChemBase ID: 320261
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C20H27N3O2/c1-12-6-7-13(2)18-17(12)14(3)19(21-18)20(25)23-10-15(16(24)11-23)22-8-4-5-9-22/h6-7,15-16,21,24H,4-5,8-11H2,1-3H3/t15-,16-/m0/s1
• InChIKey: HUPFMGXNWXPEMX-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(pyrrolidin-1-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(pyrrolidin-1-yl)-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.879008
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24272107
• LogD (pH = 7.4): 1.5261835
• Log P: 2.5126147
• Molar Refractivity: 100.2412 cm^3
• Polarizability: 39.08809 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.76
• LOG S: -2.34
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 2