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

• ChemBase编号: 593061
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C20H28N4O2/c1-6-21-19(25)15-9-14(10-24(15)5)22-20(26)18-13(4)16-11(2)7-8-12(3)17(16)23-18/h7-8,14-15,23H,6,9-10H2,1-5H3,(H,21,25)(H,22,26)/t14-,15-/m0/s1
• InChIKey: MMOFVSVRRHVUIL-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-methylpyrrolidin-3-yl]-3,4,7-trimethyl-1H-indole-2-carboxamide
• 别名: N-{(3S,5S)-5-[(ethylamino)carbonyl]-1-methylpyrrolidin-3-yl}-3,4,7-trimethyl-1H-indole-2-carboxamide (non-preferred name)

理论计算性质

Provided by Chembridge

• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3

JChem

• 摩尔折射率: 104.0038 cm^3
• 极化性: 40.402092 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.212328
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.76981014
• LogD (pH = 7.4): 1.9500291
• Log P: 2.0369167