N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 390386
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: O[C@H]1CN(C[C@@H]1NC(=O)c1[nH]c2c(c1C)cc(cc2C)C)C(C)C
• InChI: InChI=1S/C19H27N3O2/c1-10(2)22-8-15(16(23)9-22)20-19(24)18-13(5)14-7-11(3)6-12(4)17(14)21-18/h6-7,10,15-16,21,23H,8-9H2,1-5H3,(H,20,24)/t15-,16-/m0/s1
• InChIKey: DWZHYIFOELWIHH-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1-isopropyl-3-pyrrolidinyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.826799
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.14221475
• LogD (pH = 7.4): 1.9110638
• Log P: 2.6565242
• 摩尔折射率: 96.9709 cm^3
• 极化性: 37.976933 Å^3
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.06
• LOG S: -4.22
• 极化表面积: 68.36 Å^2
• 可自由旋转的化学键: 3