2-[(4-chlorophenyl)methyl]-8-(2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 686810
• 分子式: C20H27ClN2O2
• 平均质量: 362.89358
• 单一同位素质量: 362.17610579
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(C)(C)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C(C(C)(C)C)N1CCC2(CC1)CN(C(=O)C2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C20H27ClN2O2/c1-19(2,3)18(25)22-10-8-20(9-11-22)12-17(24)23(14-20)13-15-4-6-16(21)7-5-15/h4-7H,8-14H2,1-3H3
• InChIKey: DJSBKGQBNYPVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-8-(2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-8-(2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-(4-chlorobenzyl)-8-(2,2-dimethylpropanoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9850917
• LogD (pH = 7.4): 2.9850926
• Log P: 2.9850926
• 摩尔折射率: 99.9402 cm^3
• 极化性: 38.93442 Å^3
• 极化表面积: 40.62 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: 0
• Log P: 3.17
• LOG S: -4.55
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3