4-(4-chloro-1-methyl-1H-indole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 727082
• 分子式: C20H27ClN4O
• 平均质量: 374.90758
• 单一同位素质量: 374.18733918
• SMILES: c1(n(c2c(c1)c(Cl)ccc2)C)C(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cc2c(n1C)cccc2Cl
• InChI: InChI=1S/C20H27ClN4O/c1-22-9-7-20(8-10-22)14-25(12-11-23(20)2)19(26)18-13-15-16(21)5-4-6-17(15)24(18)3/h4-6,13H,7-12,14H2,1-3H3
• InChIKey: FIWQNTBNLLVRNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chloro-1-methyl-1H-indole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(4-chloro-1-methylindole-2-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(4-chloro-1-methyl-1H-indol-2-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8826332
• LogD (pH = 7.4): 0.31957012
• Log P: 1.9154165
• 摩尔折射率: 106.9861 cm^3
• 极化性: 42.018013 Å^3
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.51
• 极化表面积: 31.72 Å^2
• 可自由旋转的化学键: 1