7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 655612
• 分子式: C19H23ClN2O3
• 平均质量: 362.85052
• 单一同位素质量: 362.13972029
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CCC2)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H23ClN2O3/c1-21-12-18(25-17(21)24)8-3-11-22(13-18)16(23)19(9-2-10-19)14-4-6-15(20)7-5-14/h4-7H,2-3,8-13H2,1H3
• InChIKey: MGAFSOQZCPXWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0179296
• LogD (pH = 7.4): 3.01793
• Log P: 3.01793
• 摩尔折射率: 94.706 cm^3
• 极化性: 37.091694 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.36
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2