N2-[(3-methylphenyl)methyl]-N2-(propan-2-yl)pyrrolidine-1,2-dicarboxamide

• ChemBase编号: 585162
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)C1N(C(=O)N)CCC1
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)C1CCCN1C(=O)N)C(C)C
• InChI: InChI=1S/C17H25N3O2/c1-12(2)20(11-14-7-4-6-13(3)10-14)16(21)15-8-5-9-19(15)17(18)22/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3,(H2,18,22)
• InChIKey: OPANJZYDMGGZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-[(3-methylphenyl)methyl]-N2-(propan-2-yl)pyrrolidine-1,2-dicarboxamide
• IUPAC传统名: N2-isopropyl-N2-[(3-methylphenyl)methyl]pyrrolidine-1,2-dicarboxamide
• 别名: N~2~-isopropyl-N~2~-(3-methylbenzyl)pyrrolidine-1,2-dicarboxamide

理论计算性质

JChem

• Acid pKa: 15.857295
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8309423
• LogD (pH = 7.4): 1.8309424
• Log P: 1.8309424
• 摩尔折射率: 86.7437 cm^3
• 极化性: 33.33015 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.87
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4