8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 496076
• 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)CCN(C(=O)C1(c3ccc(cc3)Cl)CCC1)CC2)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC2(CC1)OC(=O)N(C2)C
• InChI: InChI=1S/C19H23ClN2O3/c1-21-13-18(25-17(21)24)9-11-22(12-10-18)16(23)19(7-2-8-19)14-3-5-15(20)6-4-14/h3-6H,2,7-13H2,1H3
• InChIKey: OYTYATSYKMTMGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[1-(4-chlorophenyl)cyclobutanecarbonyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-3-methyl-1-oxa-3,8-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): 2.5605268
• LogD (pH = 7.4): 2.560527
• Log P: 2.560527
• 摩尔折射率: 94.9268 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: 3.11
• LOG S: -4.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2