1-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-4-methylpentane-1,2-dione

• ChemBase编号: 770976
• 分子式: C21H27ClN2O3
• 平均质量: 390.90368
• 单一同位素质量: 390.17102041
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)C(=O)CC(C)C)CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C21H27ClN2O3/c1-15(2)11-18(25)20(27)23-9-7-21(8-10-23)12-19(26)24(14-21)13-16-3-5-17(22)6-4-16/h3-6,15H,7-14H2,1-2H3
• InChIKey: VJZBISVYUPUATK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-4-methylpentane-1,2-dione
• IUPAC传统名: 1-{2-[(4-chlorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-4-methylpentane-1,2-dione
• 别名: 2-(4-chlorobenzyl)-8-(4-methyl-2-oxopentanoyl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9068995
• LogD (pH = 7.4): 2.9068995
• Log P: 2.9068995
• 摩尔折射率: 105.3603 cm^3
• 极化性: 40.86729 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.96
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 5