9-(3-chloro-2-methylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 827980
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: C(=O)(c1c(c(Cl)ccc1)C)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2cccc(c2C)Cl)CCC1=O
• InChI: InChI=1S/C19H25ClN2O3/c1-14-15(3-2-4-16(14)20)18(25)21-9-7-19(8-10-21)6-5-17(24)22(13-19)11-12-23/h2-4,23H,5-13H2,1H3
• InChIKey: COTHMZCGVPUVLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3-chloro-2-methylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3-chloro-2-methylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3-chloro-2-methylbenzoyl)-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5831453
• LogD (pH = 7.4): 1.5831456
• Log P: 1.5831456
• 摩尔折射率: 98.2302 cm^3
• 极化性: 37.459183 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 1.26
• LOG S: -2.94
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3