(3S,4R)-N,N-dimethyl-4-propyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 404281
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1([nH]c2c(c1C)cc(cc2C)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)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C21H31N3O/c1-7-8-16-11-24(12-18(16)23(5)6)21(25)20-15(4)17-10-13(2)9-14(3)19(17)22-20/h9-10,16,18,22H,7-8,11-12H2,1-6H3/t16-,18-/m1/s1
• InChIKey: GKXHCJBMGKWEDK-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-N,N-dimethyl-4-propyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-N,N-dimethyl-4-propyl-1-(3,5,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-N,N-dimethyl-4-propyl-1-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]pyrrolidin-3-amine

理论计算性质

JChem

• Acid pKa: 14.054585
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.93918216
• LogD (pH = 7.4): 2.5073533
• Log P: 4.1655726
• 摩尔折射率: 105.2215 cm^3
• 极化性: 41.07471 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 2.58
• LOG S: -3.89
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4