N-[(3S,4R)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 432354
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1C[C@H]([C@H](NC(=O)C)C1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C24H29N3O2/c1-15-16(2)25-24-19(6-5-7-21(15)24)12-27-13-22(23(14-27)26-17(3)28)18-8-10-20(29-4)11-9-18/h5-11,22-23,25H,12-14H2,1-4H3,(H,26,28)/t22-,23+/m0/s1
• InChIKey: FWXRZDUVVYMACT-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-[(2,3-dimethyl-1H-indol-7-yl)methyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.81873
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.090551086
• LogD (pH = 7.4): 1.4599192
• Log P: 3.1519082
• 摩尔折射率: 116.8129 cm^3
• 极化性: 46.098087 Å^3
• 极化表面积: 57.36 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: 3.41
• LOG S: -4.97
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 5