6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 326923
• 分子式: C23H27ClN2O2
• 平均质量: 398.92568
• 单一同位素质量: 398.17610579
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: Clc1ccc(c(c1)CN1CCC2(CC1)CC2C(=O)Nc1cc(C)cc(c1)C)O
• InChI: InChI=1S/C23H27ClN2O2/c1-15-9-16(2)11-19(10-15)25-22(28)20-13-23(20)5-7-26(8-6-23)14-17-12-18(24)3-4-21(17)27/h3-4,9-12,20,27H,5-8,13-14H2,1-2H3,(H,25,28)
• InChIKey: XRRDRQDEKCFARW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(5-chloro-2-hydroxyphenyl)methyl]-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(5-chloro-2-hydroxybenzyl)-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 7.6997104
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0439882
• LogD (pH = 7.4): 3.6652322
• Log P: 3.9397478
• 摩尔折射率: 115.3495 cm^3
• 极化性: 43.7474 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.66
• LOG S: -5.45
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4