(2S,4R)-1-(oxan-4-yl)-N-(propan-2-yl)-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase编号: 407669
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cc1ccncc1)C1CCOCC1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C1CCOCC1)NC(=O)Cc1ccncc1)C
• InChI: InChI=1S/C20H30N4O3/c1-14(2)22-20(26)18-12-16(13-24(18)17-5-9-27-10-6-17)23-19(25)11-15-3-7-21-8-4-15/h3-4,7-8,14,16-18H,5-6,9-13H2,1-2H3,(H,22,26)(H,23,25)/t16-,18+/m1/s1
• InChIKey: SGDXICRMKYITMG-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-(oxan-4-yl)-N-(propan-2-yl)-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-isopropyl-1-(oxan-4-yl)-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4R)-N-isopropyl-4-[(pyridin-4-ylacetyl)amino]-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.001078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.683416
• LogD (pH = 7.4): -0.86885226
• Log P: -0.38185635
• 摩尔折射率: 102.705 cm^3
• 极化性: 40.24169 Å^3
• 极化表面积: 83.56 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: 0.58
• LOG S: -1.13
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6