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

• ChemBase编号: 551616
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ccncc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C19H28N4O3/c1-2-21-19(25)17-12-15(13-23(17)16-5-9-26-10-6-16)22-18(24)11-14-3-7-20-8-4-14/h3-4,7-8,15-17H,2,5-6,9-13H2,1H3,(H,21,25)(H,22,24)/t15-,17-/m0/s1
• InChIKey: VJMRWIVOWVKLLG-RDJZCZTQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.01716
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.0720387
• LogD (pH = 7.4): -1.2658879
• Log P: -0.7984314
• 摩尔折射率: 98.2862 cm^3
• 极化性: 38.404373 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: 0.23
• LOG S: -2.04
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6