9-[1-(4-chlorophenyl)cyclopropanecarbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 666583
• 分子式: C19H24ClNO3
• 平均质量: 349.85176
• 单一同位素质量: 349.14447131
• SMILES: C1(C(=O)N2CCC3(CC2)OCCCC3O)(CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C19H24ClNO3/c20-15-5-3-14(4-6-15)18(7-8-18)17(23)21-11-9-19(10-12-21)16(22)2-1-13-24-19/h3-6,16,22H,1-2,7-13H2
• InChIKey: GWOXJMLLEFHAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[1-(4-chlorophenyl)cyclopropanecarbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[1-(4-chlorophenyl)cyclopropanecarbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1511402
• LogD (pH = 7.4): 2.1511402
• Log P: 2.1511402
• 摩尔折射率: 92.9279 cm^3
• 极化性: 36.484245 Å^3
• 极化表面积: 49.77 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: 1
• Log P: 2.48
• LOG S: -3.87
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2