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

• ChemBase编号: 579904
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1c(=O)cccc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H28N4O4/c1-2-20-19(26)16-11-14(12-23(16)15-6-9-27-10-7-15)21-17(24)13-22-8-4-3-5-18(22)25/h3-5,8,14-16H,2,6-7,9-13H2,1H3,(H,20,26)(H,21,24)/t14-,16-/m0/s1
• InChIKey: IOBBAFQFAZXZKI-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-[2-(2-oxopyridin-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(2-oxopyridin-1(2H)-yl)acetyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.004827
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.612229
• LogD (pH = 7.4): -1.9200385
• Log P: -1.4732318
• 摩尔折射率: 102.1041 cm^3
• 极化性: 38.947205 Å^3
• 极化表面积: 90.98 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: -0.1
• LOG S: -3.17
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6