N-benzyl-1-cyclopropyl-N-[(6-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 352229
• 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)N(Cc2nc(ccc2)C)Cc2ccccc2)C1)C1CC1
• Canonical SMILES: Cc1cccc(n1)CN(C(=O)C1CN(C(=O)C1)C1CC1)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-16-6-5-9-19(23-16)15-24(13-17-7-3-2-4-8-17)22(27)18-12-21(26)25(14-18)20-10-11-20/h2-9,18,20H,10-15H2,1H3
• InChIKey: LSIBMRPBVFKXMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-cyclopropyl-N-[(6-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-benzyl-1-cyclopropyl-N-[(6-methylpyridin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-benzyl-1-cyclopropyl-N-[(6-methyl-2-pyridinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4877743
• LogD (pH = 7.4): 1.5716246
• Log P: 1.5728086
• 摩尔折射率: 103.2049 cm^3
• 极化性: 40.157825 Å^3
• 极化表面积: 53.51 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: 0
• Log P: 1.32
• LOG S: -1.68
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6