2-(2-hydroxyethyl)-8-(4-methoxy-2-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 414719
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CC2(CN(C(=O)CC2)CCO)CCC1)c1c(cc(cc1)OC)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccc(cc2C)OC)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-15-12-16(26-2)4-5-17(15)19(25)22-9-3-7-20(14-22)8-6-18(24)21(13-20)10-11-23/h4-5,12,23H,3,6-11,13-14H2,1-2H3
• InChIKey: ZRLZBFGATYFQLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(4-methoxy-2-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(4-methoxy-2-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-(4-methoxy-2-methylbenzoyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 15.574227
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.97733665
• LogD (pH = 7.4): 0.9773371
• Log P: 0.9773372
• 摩尔折射率: 99.7346 cm^3
• 极化性: 38.09412 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: 1.12
• LOG S: -2.79
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4