2-(2-methoxyethyl)-8-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 744277
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C1(C(=O)N2CC3(CN(C(=O)CC3)CCOC)CCC2)(CC1)c1ccc(cc1)OC
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)C2(CC2)c2ccc(cc2)OC)CCC1=O
• InChI: InChI=1S/C23H32N2O4/c1-28-15-14-24-16-22(10-8-20(24)26)9-3-13-25(17-22)21(27)23(11-12-23)18-4-6-19(29-2)7-5-18/h4-7H,3,8-17H2,1-2H3
• InChIKey: SHBPINAODQVKLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-8-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-8-[1-(4-methoxyphenyl)cyclopropanecarbonyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-8-{[1-(4-methoxyphenyl)cyclopropyl]carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7224818
• LogD (pH = 7.4): 1.7224823
• Log P: 1.7224823
• 摩尔折射率: 110.7693 cm^3
• 极化性: 43.240833 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6