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

• ChemBase编号: 484380
• 分子式: C23H25N3O3
• 平均质量: 391.4629
• 单一同位素质量: 391.18959168
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)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)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H25N3O3/c1-15(27)25-22-14-26(13-20(22)16-7-9-18(29-2)10-8-16)23(28)11-17-12-24-21-6-4-3-5-19(17)21/h3-10,12,20,22,24H,11,13-14H2,1-2H3,(H,25,27)/t20-,22+/m0/s1
• InChIKey: BGOIVCQVSPGXOD-RBBKRZOGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.458966
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7756865
• LogD (pH = 7.4): 1.7756865
• Log P: 1.7756865
• 摩尔折射率: 111.0025 cm^3
• 极化性: 44.062336 Å^3
• 极化表面积: 74.43 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: 2.36
• LOG S: -4.07
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 5