(2S,4R)-N-ethyl-1-(furan-2-carbonyl)-4-[2-(pyrazin-2-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 706035
• 分子式: C18H21N5O4
• 平均质量: 371.39044
• 单一同位素质量: 371.15935418
• SMILES: N1(C(=O)c2occc2)[C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1nccnc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccco1)NC(=O)Cc1nccnc1
• InChI: InChI=1S/C18H21N5O4/c1-2-20-17(25)14-8-13(11-23(14)18(26)15-4-3-7-27-15)22-16(24)9-12-10-19-5-6-21-12/h3-7,10,13-14H,2,8-9,11H2,1H3,(H,20,25)(H,22,24)/t13-,14+/m1/s1
• InChIKey: ZZMNHCDDIXUJOG-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-ethyl-1-(furan-2-carbonyl)-4-[2-(pyrazin-2-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-ethyl-1-(furan-2-carbonyl)-4-[2-(pyrazin-2-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-ethyl-1-(2-furoyl)-4-[(pyrazin-2-ylacetyl)amino]-L-prolinamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.153535
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4501276
• LogD (pH = 7.4): -1.4501243
• Log P: -1.4501241
• 摩尔折射率: 94.6144 cm^3
• 极化性: 36.212803 Å^3
• 极化表面积: 117.43 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: -2.54
• LOG S: -1.05
• 极化表面积: 117.43 Å^2