(3R,4R)-4-{[2-(1H-indol-3-yl)ethyl]amino}-1-(4-methoxybenzoyl)pyrrolidin-3-ol

• ChemBase编号: 561553
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)c2ccc(cc2)OC)C[C@H]([C@@H](C1)O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)NCCc1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C22H25N3O3/c1-28-17-8-6-15(7-9-17)22(27)25-13-20(21(26)14-25)23-11-10-16-12-24-19-5-3-2-4-18(16)19/h2-9,12,20-21,23-24,26H,10-11,13-14H2,1H3/t20-,21-/m1/s1
• InChIKey: WRBGFIQEBLBSBJ-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-{[2-(1H-indol-3-yl)ethyl]amino}-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• IUPAC传统名: (3R,4R)-4-{[2-(1H-indol-3-yl)ethyl]amino}-1-(4-methoxybenzoyl)pyrrolidin-3-ol
• 别名: (3R*,4R*)-4-{[2-(1H-indol-3-yl)ethyl]amino}-1-(4-methoxybenzoyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.172061
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.9471232
• LogD (pH = 7.4): 0.4768429
• Log P: 2.118967
• 摩尔折射率: 108.2352 cm^3
• 极化性: 42.865715 Å^3
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.27
• LOG S: -3.05
• 极化表面积: 77.59 Å^2
• 可自由旋转的化学键: 6