(3S,4R)-1-(1,7-dimethyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 782573
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1cc2c(n1C)c(C)ccc2
• InChI: InChI=1S/C20H29N3O/c1-6-8-16-12-23(13-18(16)21(3)4)20(24)17-11-15-10-7-9-14(2)19(15)22(17)5/h7,9-11,16,18H,6,8,12-13H2,1-5H3/t16-,18-/m1/s1
• InChIKey: RTYVUSXIFJIOCX-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1,7-dimethyl-1H-indole-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(1,7-dimethylindole-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.13601546
• LogD (pH = 7.4): 1.7041866
• Log P: 3.362406
• 摩尔折射率: 100.0358 cm^3
• 极化性: 39.30611 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 2.05
• LOG S: -3.34
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4