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

• ChemBase编号: 634577
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(n(c2c(c1)cccc2)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)cccc2
• InChI: InChI=1S/C19H27N3O/c1-5-8-15-12-22(13-18(15)20(2)3)19(23)17-11-14-9-6-7-10-16(14)21(17)4/h6-7,9-11,15,18H,5,8,12-13H2,1-4H3/t15-,18-/m1/s1
• InChIKey: GUBQYVZKZFRFLJ-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.37740594
• LogD (pH = 7.4): 1.1907651
• Log P: 2.8489847
• 摩尔折射率: 94.9946 cm^3
• 极化性: 37.539867 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: 1.59
• LOG S: -2.84
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4