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

• ChemBase编号: 356869
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C18H25N3O/c1-11-6-7-12(2)16-15(11)13(3)17(19-16)18(22)21-9-8-14(10-21)20(4)5/h6-7,14,19H,8-10H2,1-5H3
• InChIKey: VXNJKWHWVZCREH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1991625
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.29907072
• LogD (pH = 7.4): 1.3712698
• Log P: 2.797112
• 摩尔折射率: 91.6031 cm^3
• 极化性: 35.537037 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.02
• LOG S: -2.25
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2