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

• ChemBase编号: 392591
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(cc2c([nH]1)cccc2Cl)C(=O)N1CCC2(N(CCN(C2)C)C)CC1
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)C(=O)c1cc2c([nH]1)cccc2Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-22-10-11-23(2)19(13-22)6-8-24(9-7-19)18(25)17-12-14-15(20)4-3-5-16(14)21-17/h3-5,12,21H,6-11,13H2,1-2H3
• InChIKey: JGUIGJQMXWFPLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.998635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5110304
• LogD (pH = 7.4): 0.08721502
• Log P: 1.6917405
• 摩尔折射率: 102.0894 cm^3
• 极化性: 40.256393 Å^3
• 极化表面积: 42.58 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: 1
• Log P: 0.61
• LOG S: -2.35
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 1