(2S,4R)-N-ethyl-4-[2-(2-methyl-1H-imidazol-1-yl)acetamido]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 737237
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cn1c(ncc1)C)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)Cn1ccnc1C
• InChI: InChI=1S/C19H27N5O3/c1-4-20-19(26)17-9-15(10-24(17)11-16-6-5-13(2)27-16)22-18(25)12-23-8-7-21-14(23)3/h5-8,15,17H,4,9-12H2,1-3H3,(H,20,26)(H,22,25)/t15-,17+/m1/s1
• InChIKey: HCFMODHHRBAZFD-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-4-[2-(2-methyl-1H-imidazol-1-yl)acetamido]-1-[(5-methylfuran-2-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-[(5-methylfuran-2-yl)methyl]-4-[2-(2-methylimidazol-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-{[(2-methyl-1H-imidazol-1-yl)acetyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.602306
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4615512
• LogD (pH = 7.4): -0.750901
• Log P: -0.48915818
• 摩尔折射率: 101.19 cm^3
• 极化性: 38.796516 Å^3
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.72
• LOG S: -2.62
• 极化表面积: 92.4 Å^2
• 可自由旋转的化学键: 7