4-chloro-N-[(3R,5S)-5-(diethylcarbamoyl)-1-methylpyrrolidin-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 785197
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)N[C@@H]1C[C@H](N(C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cc2c([nH]1)cccc2Cl)CC
• InChI: InChI=1S/C19H25ClN4O2/c1-4-24(5-2)19(26)17-9-12(11-23(17)3)21-18(25)16-10-13-14(20)7-6-8-15(13)22-16/h6-8,10,12,17,22H,4-5,9,11H2,1-3H3,(H,21,25)/t12-,17+/m1/s1
• InChIKey: QSJFYMFXASLYSQ-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.031904
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.24472396
• LogD (pH = 7.4): 1.5559945
• Log P: 1.6811814
• 摩尔折射率: 103.3303 cm^3
• 极化性: 40.667667 Å^3
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.95
• 极化表面积: 68.44 Å^2
• 可自由旋转的化学键: 5