(3S,4R)-1-(1H-indol-5-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 850468
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: N1(C[C@H]([C@@H](C1)N(C)C)CCC)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H27N3/c1-4-5-16-12-21(13-18(16)20(2)3)11-14-6-7-17-15(10-14)8-9-19-17/h6-10,16,18-19H,4-5,11-13H2,1-3H3/t16-,18-/m1/s1
• InChIKey: ACPVLMVIHADNHK-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(1H-indol-5-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(1H-indol-5-ylmethyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(1H-indol-5-ylmethyl)-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 16.408476
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.64145094
• LogD (pH = 7.4): 0.69393176
• Log P: 3.348712
• 摩尔折射率: 89.8913 cm^3
• 极化性: 36.387924 Å^3
• 极化表面积: 22.27 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: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.78
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 5