5-oxo-1-(pyridin-4-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 327197
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: N1(C(=O)CC(C(=O)NCc2cc3c(cc2)CCCC3)C1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C22H25N3O2/c26-21-12-20(15-25(21)14-16-7-9-23-10-8-16)22(27)24-13-17-5-6-18-3-1-2-4-19(18)11-17/h5-11,20H,1-4,12-15H2,(H,24,27)
• InChIKey: ZPBIXMZJSGXLBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-(pyridin-4-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: 5-oxo-1-(pyridin-4-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: 5-oxo-1-(pyridin-4-ylmethyl)-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.370858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0133765
• LogD (pH = 7.4): 2.1213605
• Log P: 2.12298
• 摩尔折射率: 104.5099 cm^3
• 极化性: 40.07638 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.14
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5