4-[2-(2-chlorophenyl)acetyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 638522
• 分子式: C20H28ClN3O2
• 平均质量: 377.90822
• 单一同位素质量: 377.18700483
• SMILES: N1(C(=O)Cc2c(Cl)cccc2)CC2(N(CC1)C)CCN(C(=O)CC2)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cc1ccccc1Cl
• InChI: InChI=1S/C20H28ClN3O2/c1-3-23-11-10-20(9-8-18(23)25)15-24(13-12-22(20)2)19(26)14-16-6-4-5-7-17(16)21/h4-7H,3,8-15H2,1-2H3
• InChIKey: WKCQCWYCQXSZFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)acetyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(2-chlorophenyl)acetyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[(2-chlorophenyl)acetyl]-9-ethyl-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.6441503
• LogD (pH = 7.4): 1.0720576
• Log P: 1.5754132
• 摩尔折射率: 104.1955 cm^3
• 极化性: 40.467686 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.36
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 3