8-cyclopropyl-N-[(2-methylphenyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

• ChemBase编号: 412343
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)NCc1c(C)cccc1)CCC2)C1CC1
• Canonical SMILES: O=C(N1CCCC2(C1)CCC(=O)N(C2)C1CC1)NCc1ccccc1C
• InChI: InChI=1S/C21H29N3O2/c1-16-5-2-3-6-17(16)13-22-20(26)23-12-4-10-21(14-23)11-9-19(25)24(15-21)18-7-8-18/h2-3,5-6,18H,4,7-15H2,1H3,(H,22,26)
• InChIKey: KAOOTTCLSUWNTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-cyclopropyl-N-[(2-methylphenyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• IUPAC传统名: 8-cyclopropyl-N-[(2-methylphenyl)methyl]-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide
• 别名: 8-cyclopropyl-N-(2-methylbenzyl)-9-oxo-2,8-diazaspiro[5.5]undecane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.327271
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0511036
• LogD (pH = 7.4): 2.051104
• Log P: 2.051104
• 摩尔折射率: 101.7058 cm^3
• 极化性: 39.23872 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.85
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3