N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 496487
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(Cc1cc(c(cc1)O)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCC2(CC1)CC2C(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C24H29ClN2O4/c1-3-31-22-12-16(4-6-20(22)28)15-27-10-8-24(9-11-27)14-18(24)23(29)26-17-5-7-21(30-2)19(25)13-17/h4-7,12-13,18,28H,3,8-11,14-15H2,1-2H3,(H,26,29)
• InChIKey: HBOLAHMISGUWTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-methoxyphenyl)-6-[(3-ethoxy-4-hydroxyphenyl)methyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3-chloro-4-methoxyphenyl)-6-(3-ethoxy-4-hydroxybenzyl)-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.92525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.250816
• LogD (pH = 7.4): 3.0235455
• Log P: 3.7735815
• 摩尔折射率: 122.9421 cm^3
• 极化性: 47.138756 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.78
• LOG S: -4.96
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4