1-(3-chloro-4-methoxyphenyl)-4-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}pyrrolidin-2-one

• ChemBase编号: 650259
• 分子式: C19H23ClN2O4
• 平均质量: 378.84992
• 单一同位素质量: 378.13463491
• SMILES: N1(C(=O)CC(C(=O)N2CCC3(OCC3)CC2)C1)c1cc(c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)N1CC(CC1=O)C(=O)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C19H23ClN2O4/c1-25-16-3-2-14(11-15(16)20)22-12-13(10-17(22)23)18(24)21-7-4-19(5-8-21)6-9-26-19/h2-3,11,13H,4-10,12H2,1H3
• InChIKey: KELNMBIYQPKTBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-methoxyphenyl)-4-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-(3-chloro-4-methoxyphenyl)-4-{1-oxa-7-azaspiro[3.5]nonane-7-carbonyl}pyrrolidin-2-one
• 别名: 1-(3-chloro-4-methoxyphenyl)-4-(1-oxa-7-azaspiro[3.5]non-7-ylcarbonyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 18.26625
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54084957
• LogD (pH = 7.4): 0.54084975
• Log P: 0.54084975
• 摩尔折射率: 97.1632 cm^3
• 极化性: 37.81626 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -3.06
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3