(2S,4S)-4-amino-1-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 366828
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(C(=O)c2nc(=O)[nH]c(c2)CC(C)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)c1cc(CC(C)C)[nH]c(=O)n1)C(=O)NC(C)C
• InChI: InChI=1S/C17H27N5O3/c1-9(2)5-12-7-13(21-17(25)20-12)16(24)22-8-11(18)6-14(22)15(23)19-10(3)4/h7,9-11,14H,5-6,8,18H2,1-4H3,(H,19,23)(H,20,21,25)/t11-,14-/m0/s1
• InChIKey: YROGPGDEQWYCHO-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-[6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carbonyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-amino-N-isopropyl-1-[6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carbonyl]pyrrolidine-2-carboxamide
• 别名: (2S,4S)-4-amino-1-[(6-isobutyl-2-oxo-1,2-dihydropyrimidin-4-yl)carbonyl]-N-isopropylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.753076
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.2388084
• LogD (pH = 7.4): -2.0247343
• Log P: -0.7479948
• 摩尔折射率: 94.6911 cm^3
• 极化性: 36.26492 Å^3
• 极化表面积: 116.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.91
• LOG S: -2.28
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 5