N,N-diethyl-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine

• ChemBase编号: 555263
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(CC1)N(CC)CC
• Canonical SMILES: CCN(C1CCN(C1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C)CC
• InChI: InChI=1S/C20H29N3O/c1-6-22(7-2)16-10-11-23(12-16)20(24)19-15(5)17-13(3)8-9-14(4)18(17)21-19/h8-9,16,21H,6-7,10-12H2,1-5H3
• InChIKey: HRFFMYSLFQZWPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine
• IUPAC传统名: N,N-diethyl-1-(3,4,7-trimethyl-1H-indole-2-carbonyl)pyrrolidin-3-amine
• 别名: N,N-diethyl-1-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 14.199167
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.1660834
• LogD (pH = 7.4): 1.5553718
• Log P: 3.510728
• 摩尔折射率: 101.1003 cm^3
• 极化性: 39.228977 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: 2.08
• LOG S: -3.36
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4