N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase编号: 386540
• 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]1[C@H](CN(C1)CC)OC
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1[nH]c2c(c1C)cc(cc2C)C)CC
• InChI: InChI=1S/C19H27N3O2/c1-6-22-9-15(16(10-22)24-5)20-19(23)18-13(4)14-8-11(2)7-12(3)17(14)21-18/h7-8,15-16,21H,6,9-10H2,1-5H3,(H,20,23)/t15-,16-/m0/s1
• InChIKey: XEVQUZSYNGVBGG-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-[(3S*,4S*)-1-ethyl-4-methoxy-3-pyrrolidinyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.085159
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5459187
• LogD (pH = 7.4): 2.2897472
• Log P: 2.8830757
• 摩尔折射率: 97.3033 cm^3
• 极化性: 38.050873 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.23
• LOG S: -4.36
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 4