8-(4-chlorobenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

• ChemBase编号: 701113
• 分子式: C22H25ClN2O
• 平均质量: 368.8997
• 单一同位素质量: 368.16554111
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)c1ccc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C22H25ClN2O/c1-24-16-19(17-5-3-2-4-6-17)15-22(24)11-13-25(14-12-22)21(26)18-7-9-20(23)10-8-18/h2-10,19H,11-16H2,1H3
• InChIKey: YISPAHFYWRLFLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-chlorobenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• IUPAC传统名: 8-(4-chlorobenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane
• 别名: 8-(4-chlorobenzoyl)-1-methyl-3-phenyl-1,8-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.30208266
• LogD (pH = 7.4): 1.4189063
• Log P: 3.730432
• 摩尔折射率: 107.1829 cm^3
• 极化性: 41.187298 Å^3
• 极化表面积: 23.55 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: 3.6
• LOG S: -4.96
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2