2-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 770720
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: c1(C(=O)N2CC3(C(=O)N(C4CCCCC4)CCC3)CC2)n(cc(c1)Cl)C
• Canonical SMILES: Clc1cn(c(c1)C(=O)N1CCC2(C1)CCCN(C2=O)C1CCCCC1)C
• InChI: InChI=1S/C20H28ClN3O2/c1-22-13-15(21)12-17(22)18(25)23-11-9-20(14-23)8-5-10-24(19(20)26)16-6-3-2-4-7-16/h12-13,16H,2-11,14H2,1H3
• InChIKey: PYPWLUGJTMWOHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-chloro-1-methylpyrrole-2-carbonyl)-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-7-cyclohexyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8500218
• LogD (pH = 7.4): 2.8500237
• Log P: 2.8500237
• 摩尔折射率: 102.8947 cm^3
• 极化性: 39.348583 Å^3
• 极化表面积: 45.55 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: 0
• Log P: 1.98
• LOG S: -3.65
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 2