2-(5-chloro-3-methyl-1H-indole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 773651
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: Clc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C19H22ClN3O2/c1-12-14-10-13(20)4-5-15(14)21-16(12)17(24)23-9-7-19(11-23)6-3-8-22(2)18(19)25/h4-5,10,21H,3,6-9,11H2,1-2H3
• InChIKey: LCCZJJDANMFXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-3-methyl-1H-indole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-chloro-3-methyl-1H-indole-2-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 13.402682
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3593762
• LogD (pH = 7.4): 2.3593762
• Log P: 2.3593764
• 摩尔折射率: 98.3527 cm^3
• 极化性: 38.326664 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.93
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 1