N-[(3S,4R)-1-(1H-indole-6-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 861664
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H23N3O3/c1-14(26)24-21-13-25(12-19(21)15-5-7-18(28-2)8-6-15)22(27)17-4-3-16-9-10-23-20(16)11-17/h3-11,19,21,23H,12-13H2,1-2H3,(H,24,26)/t19-,21+/m0/s1
• InChIKey: VCQXCSXZWNWTPO-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-(1H-indole-6-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-(1H-indole-6-carbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-(1H-indol-6-ylcarbonyl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.917358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.795521
• LogD (pH = 7.4): 1.7955211
• Log P: 1.7955211
• 摩尔折射率: 106.9511 cm^3
• 极化性: 42.005013 Å^3
• 极化表面积: 74.43 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: 1.36
• LOG S: -3.11
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 4