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

• ChemBase编号: 617777
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cn1c(=O)nccc1)C1CCOCC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCOCC1)NC(=O)Cn1cccnc1=O
• InChI: InChI=1S/C18H27N5O4/c1-2-19-17(25)15-10-13(11-23(15)14-4-8-27-9-5-14)21-16(24)12-22-7-3-6-20-18(22)26/h3,6-7,13-15H,2,4-5,8-12H2,1H3,(H,19,25)(H,21,24)/t13-,15-/m0/s1
• InChIKey: NEFHBYHCAZOEQB-ZFWWWQNUSA-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-dihydropyrimidin-1-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-ethyl-1-(oxan-4-yl)-4-[2-(2-oxopyrimidin-1-yl)acetamido]pyrrolidine-2-carboxamide
• 别名: (4S)-N-ethyl-4-{[(2-oxopyrimidin-1(2H)-yl)acetyl]amino}-1-(tetrahydro-2H-pyran-4-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.924129
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2754974
• LogD (pH = 7.4): -2.583307
• Log P: -2.1365001
• 摩尔折射率: 99.1376 cm^3
• 极化性: 38.108696 Å^3
• 极化表面积: 103.34 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: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.69
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6