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

• ChemBase编号: 448949
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(c1c(c(OC)ccc1)C)N1CCC2(CN(C(=O)CC2)CCO)CC1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2cccc(c2C)OC)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-15-16(4-3-5-17(15)26-2)19(25)21-10-8-20(9-11-21)7-6-18(24)22(14-20)12-13-23/h3-5,23H,6-14H2,1-2H3
• InChIKey: ZKMBCAUAHFPGSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8214294
• LogD (pH = 7.4): 0.82142967
• Log P: 0.82142967
• 摩尔折射率: 99.8886 cm^3
• 极化性: 38.095444 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.71
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4