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

• ChemBase编号: 471499
• 分子式: C25H31ClN2O4
• 平均质量: 458.97764
• 单一同位素质量: 458.19723516
• SMILES: C12(C(C1)C(=O)Nc1cc(c(cc1)OC)Cl)CCN(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCC2(CC1)CC2C(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C25H31ClN2O4/c1-4-32-23-13-17(5-7-22(23)31-3)16-28-11-9-25(10-12-28)15-19(25)24(29)27-18-6-8-21(30-2)20(26)14-18/h5-8,13-14,19H,4,9-12,15-16H2,1-3H3,(H,27,29)
• InChIKey: SPIKRYZWSCQMHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.224972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4059987
• LogD (pH = 7.4): 3.180094
• Log P: 4.033234
• 摩尔折射率: 127.4244 cm^3
• 极化性: 49.047955 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -5.01
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4