6-(2-chlorobenzoyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 327236
• 分子式: C24H27ClN2O3
• 平均质量: 426.93578
• 单一同位素质量: 426.17102041
• SMILES: C12(C(C1)C(=O)NCCc1cc(OC)ccc1)CCN(C(=O)c1c(Cl)cccc1)CC2
• Canonical SMILES: COc1cccc(c1)CCNC(=O)C1CC21CCN(CC2)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H27ClN2O3/c1-30-18-6-4-5-17(15-18)9-12-26-22(28)20-16-24(20)10-13-27(14-11-24)23(29)19-7-2-3-8-21(19)25/h2-8,15,20H,9-14,16H2,1H3,(H,26,28)
• InChIKey: IJBFRTWXKXFMRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorobenzoyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-(2-chlorobenzoyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2-chlorobenzoyl)-N-[2-(3-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.780759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.34393
• LogD (pH = 7.4): 3.3439305
• Log P: 3.3439305
• 摩尔折射率: 117.8877 cm^3
• 极化性: 45.327076 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.73
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5