N-[(3R,4S)-4-cyclopropyl-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-5-methoxy-1H-indole-2-carboxamide

• ChemBase编号: 463682
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)N(C)C)C[C@@H]([C@@H](NC(=O)c2[nH]c3c(c2)cc(cc3)OC)C1)C1CC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)N(C)C
• InChI: InChI=1S/C20H26N4O3/c1-23(2)20(26)24-10-15(12-4-5-12)18(11-24)22-19(25)17-9-13-8-14(27-3)6-7-16(13)21-17/h6-9,12,15,18,21H,4-5,10-11H2,1-3H3,(H,22,25)/t15-,18+/m1/s1
• InChIKey: XAAWWMWFRKMPIY-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-5-methoxy-1H-indole-2-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(dimethylcarbamoyl)pyrrolidin-3-yl]-5-methoxy-1H-indole-2-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[(dimethylamino)carbonyl]pyrrolidin-3-yl}-5-methoxy-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.690434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.96338654
• LogD (pH = 7.4): 0.9633848
• Log P: 0.9633868
• 摩尔折射率: 102.5511 cm^3
• 极化性: 40.19064 Å^3
• 极化表面积: 77.67 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: 2.66
• LOG S: -4.17
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4