(3R,4S)-1-(1-methyl-1H-indole-4-carbonyl)-4-phenylpyrrolidin-3-amine

• ChemBase编号: 551468
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: N1(C(=O)c2c3ccn(c3ccc2)C)C[C@@H]([C@H](C1)N)c1ccccc1
• Canonical SMILES: N[C@H]1CN(C[C@@H]1c1ccccc1)C(=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C20H21N3O/c1-22-11-10-15-16(8-5-9-19(15)22)20(24)23-12-17(18(21)13-23)14-6-3-2-4-7-14/h2-11,17-18H,12-13,21H2,1H3/t17-,18+/m1/s1
• InChIKey: NJGWCQRHMLFCBV-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(1-methyl-1H-indole-4-carbonyl)-4-phenylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(1-methylindole-4-carbonyl)-4-phenylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(1-methyl-1H-indol-4-yl)carbonyl]-4-phenylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.54371095
• LogD (pH = 7.4): 0.777583
• Log P: 2.358022
• 摩尔折射率: 95.9408 cm^3
• 极化性: 37.936768 Å^3
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.05
• 极化表面积: 51.26 Å^2
• 可自由旋转的化学键: 2