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

• ChemBase编号: 352534
• 分子式: C22H25ClN2O3
• 平均质量: 400.8985
• 单一同位素质量: 400.15537035
• SMILES: C12(C(C1)C(=O)Nc1c(OC)cccc1)CCN(Cc1c(ccc(c1)Cl)O)CC2
• Canonical SMILES: COc1ccccc1NC(=O)C1CC21CCN(CC2)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C22H25ClN2O3/c1-28-20-5-3-2-4-18(20)24-21(27)17-13-22(17)8-10-25(11-9-22)14-15-12-16(23)6-7-19(15)26/h2-7,12,17,26H,8-11,13-14H2,1H3,(H,24,27)
• InChIKey: YFFANZUYHUMGKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.699701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8594749
• LogD (pH = 7.4): 2.4807148
• Log P: 2.7552173
• 摩尔折射率: 111.7303 cm^3
• 极化性: 42.743942 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.14
• LOG S: -4.14
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4