(2S,4S)-N-ethyl-4-(5-methoxyfuran-2-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 732972
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2oc(cc2)OC)C1)Cc1cnccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccnc1)NC(=O)c1ccc(o1)OC
• InChI: InChI=1S/C19H24N4O4/c1-3-21-18(24)15-9-14(12-23(15)11-13-5-4-8-20-10-13)22-19(25)16-6-7-17(26-2)27-16/h4-8,10,14-15H,3,9,11-12H2,1-2H3,(H,21,24)(H,22,25)/t14-,15-/m0/s1
• InChIKey: SQHZXSJDEISGPS-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-4-(5-methoxyfuran-2-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-4-(5-methoxyfuran-2-amido)-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-[(5-methoxy-2-furoyl)amino]-1-(pyridin-3-ylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.97428
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5807229
• LogD (pH = 7.4): -0.037390836
• Log P: -0.023443356
• 摩尔折射率: 98.4793 cm^3
• 极化性: 38.03648 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: -0.91
• LOG S: -1.15
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 7