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

• ChemBase编号: 835600
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1ccncc1)Cc1oc(cc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C20H26N4O3/c1-3-22-20(26)18-11-16(12-24(18)13-17-5-4-14(2)27-17)23-19(25)10-15-6-8-21-9-7-15/h4-9,16,18H,3,10-13H2,1-2H3,(H,22,26)(H,23,25)/t16-,18+/m1/s1
• InChIKey: HGGIPXVSGWPUCV-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.684894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9185258
• LogD (pH = 7.4): 0.17274028
• Log P: 0.2246636
• 摩尔折射率: 101.9639 cm^3
• 极化性: 39.293957 Å^3
• 极化表面积: 87.47 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: -0.42
• LOG S: -1.55
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 7