(2R)-1-(3-cyclopropaneamido-4-methylbenzoyl)pyrrolidine-2-carboxamide

• ChemBase编号: 676156
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(C(=O)c2cc(NC(=O)C3CC3)c(cc2)C)[C@@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@H]1CCCN1C(=O)c1ccc(c(c1)NC(=O)C1CC1)C
• InChI: InChI=1S/C17H21N3O3/c1-10-4-5-12(9-13(10)19-16(22)11-6-7-11)17(23)20-8-2-3-14(20)15(18)21/h4-5,9,11,14H,2-3,6-8H2,1H3,(H2,18,21)(H,19,22)/t14-/m1/s1
• InChIKey: GWGFNZZNRNMFPP-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-(3-cyclopropaneamido-4-methylbenzoyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-1-(3-cyclopropaneamido-4-methylbenzoyl)pyrrolidine-2-carboxamide
• 别名: (2R)-1-{3-[(cyclopropylcarbonyl)amino]-4-methylbenzoyl}pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.782397
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0909606
• LogD (pH = 7.4): 1.0909605
• Log P: 1.0909606
• 摩尔折射率: 87.4263 cm^3
• 极化性: 32.480927 Å^3
• 极化表面积: 92.5 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: 3
• 质子供体: 2
• Log P: 0.03
• LOG S: -2.84
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4