2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-3,7-dimethyl-1H-indole

• ChemBase编号: 779598
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1C(CN(CCC1)C)C
• Canonical SMILES: CN1CCCN(C(C1)C)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C18H27N3/c1-13-7-5-8-16-15(3)17(19-18(13)16)12-21-10-6-9-20(4)11-14(21)2/h5,7-8,14,19H,6,9-12H2,1-4H3
• InChIKey: FRUMEPCNRJSWLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-3,7-dimethyl-1H-indole
• IUPAC传统名: 2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-3,7-dimethyl-1H-indole
• 别名: 2-[(2,4-dimethyl-1,4-diazepan-1-yl)methyl]-3,7-dimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 17.091705
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.3930449
• LogD (pH = 7.4): 1.0719035
• Log P: 3.283903
• 摩尔折射率: 90.9814 cm^3
• 极化性: 36.22495 Å^3
• 极化表面积: 22.27 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: 3.01
• LOG S: -2.85
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 2