N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1H-indole-6-carboxamide

• ChemBase编号: 598596
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc3[nH]ccc3cc2)C1)C(=O)COC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)COC)NC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C19H24N4O4/c1-3-20-19(26)16-9-14(10-23(16)17(24)11-27-2)22-18(25)13-5-4-12-6-7-21-15(12)8-13/h4-8,14,16,21H,3,9-11H2,1-2H3,(H,20,26)(H,22,25)/t14-,16-/m0/s1
• InChIKey: KJASEJXSAULKCA-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1H-indole-6-carboxamide
• IUPAC传统名: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-methoxyacetyl)pyrrolidin-3-yl]-1H-indole-6-carboxamide
• 别名: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(methoxyacetyl)pyrrolidin-3-yl]-1H-indole-6-carboxamide (non-preferred name)

理论计算性质

Provided by Chembridge

• LOG S: -3.14
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: -0.1

JChem

• 摩尔折射率: 99.7273 cm^3
• 极化性: 39.17856 Å^3
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.637383
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.37057582
• LogD (pH = 7.4): -0.37057567
• Log P: -0.37057564