2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 859343
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: N1(C(=O)C2(c3ccc(cc3)Cl)CCC2)CC2(C(=O)NCCC2)CC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C19H23ClN2O2/c20-15-5-3-14(4-6-15)19(8-1-9-19)17(24)22-12-10-18(13-22)7-2-11-21-16(18)23/h3-6H,1-2,7-13H2,(H,21,23)
• InChIKey: WWBPMEKJERDYHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[1-(4-chlorophenyl)cyclobutanecarbonyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.086118
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6635244
• LogD (pH = 7.4): 2.6635246
• Log P: 2.6635246
• 摩尔折射率: 93.3765 cm^3
• 极化性: 36.373974 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.33
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 2