(2S,4R)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 462982
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3oc(cc3)C)C2)C(=O)NCC)c(oc(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C20H27N3O4/c1-5-21-20(25)18-9-15(10-23(18)11-16-7-6-12(2)27-16)22-19(24)17-8-13(3)26-14(17)4/h6-8,15,18H,5,9-11H2,1-4H3,(H,21,25)(H,22,24)/t15-,18+/m1/s1
• InChIKey: LLQIHNJJFNDEON-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(2,5-dimethylfuran-3-amido)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-4-[(2,5-dimethyl-3-furoyl)amino]-N-ethyl-1-[(5-methyl-2-furyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.390488
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20349573
• LogD (pH = 7.4): 0.9735388
• Log P: 1.0015389
• 摩尔折射率: 102.8822 cm^3
• 极化性: 38.566692 Å^3
• 极化表面积: 87.72 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -3.15
• 极化表面积: 87.72 Å^2
• 可自由旋转的化学键: 6