(2S,4R)-N,1-dimethyl-4-[4-(5-methylfuran-2-yl)benzamido]pyrrolidine-2-carboxamide

• ChemBase编号: 319513
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1([C@H](C(=O)NC)C[C@@H](NC(=O)c2ccc(c3oc(cc3)C)cc2)C1)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccc(cc1)c1ccc(o1)C
• InChI: InChI=1S/C19H23N3O3/c1-12-4-9-17(25-12)13-5-7-14(8-6-13)18(23)21-15-10-16(19(24)20-2)22(3)11-15/h4-9,15-16H,10-11H2,1-3H3,(H,20,24)(H,21,23)/t15-,16+/m1/s1
• InChIKey: GCEFTNOAIPYFDE-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N,1-dimethyl-4-[4-(5-methylfuran-2-yl)benzamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N,1-dimethyl-4-[4-(5-methylfuran-2-yl)benzamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N,1-dimethyl-4-{[4-(5-methyl-2-furyl)benzoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.624367
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.15580085
• LogD (pH = 7.4): 0.95605457
• Log P: 1.0281149
• 摩尔折射率: 95.8444 cm^3
• 极化性: 37.63444 Å^3
• 极化表面积: 74.58 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.42
• 极化表面积: 74.58 Å^2
• 可自由旋转的化学键: 4