1-(4-chlorophenyl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}cyclobutane-1-carboxamide

• ChemBase编号: 450556
• 分子式: C20H26ClNO3
• 平均质量: 363.87834
• 单一同位素质量: 363.16012138
• SMILES: C(=O)(C1(c2ccc(cc2)Cl)CCC1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C20H26ClNO3/c21-16-4-2-15(3-5-16)20(7-1-8-20)18(23)22-17-6-11-25-19(14-17)9-12-24-13-10-19/h2-5,17H,1,6-14H2,(H,22,23)
• InChIKey: RUWOTJUREQEQNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-1,9-dioxaspiro[5.5]undec-4-ylcyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.799857
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5577562
• LogD (pH = 7.4): 2.5577564
• Log P: 2.5577564
• 摩尔折射率: 97.6042 cm^3
• 极化性: 38.391582 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.07
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 3