1-(4-chlorophenyl)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 352981
• 分子式: C24H33ClN2O3
• 平均质量: 432.98342
• 单一同位素质量: 432.21797061
• SMILES: C1(CC1)(C(=O)NCC1OC2(CCN(C(=O)CC(C)C)CC2)CC1)c1ccc(cc1)Cl
• Canonical SMILES: CC(CC(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C24H33ClN2O3/c1-17(2)15-21(28)27-13-11-23(12-14-27)8-7-20(30-23)16-26-22(29)24(9-10-24)18-3-5-19(25)6-4-18/h3-6,17,20H,7-16H2,1-2H3,(H,26,29)
• InChIKey: YQOUSRKACLHJAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[8-(3-methylbutanoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.760073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2952285
• LogD (pH = 7.4): 3.2952287
• Log P: 3.2952287
• 摩尔折射率: 117.8057 cm^3
• 极化性: 46.271336 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.64
• LOG S: -6.63
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5