(2S,4R)-4-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-amido}-1-methyl-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 469015
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n12c(=O)c(C(=O)N[C@@H]3C[C@H](N(C3)C)C(=O)NC(C)C)cnc1c(ccc2)O
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1cnc2n(c1=O)cccc2O)C
• InChI: InChI=1S/C18H23N5O4/c1-10(2)20-17(26)13-7-11(9-22(13)3)21-16(25)12-8-19-15-14(24)5-4-6-23(15)18(12)27/h4-6,8,10-11,13,24H,7,9H2,1-3H3,(H,20,26)(H,21,25)/t11-,13+/m1/s1
• InChIKey: RENKUOBRWQWPLJ-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-{9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-amido}-1-methyl-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-{9-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-amido}-N-isopropyl-1-methylpyrrolidine-2-carboxamide
• 别名: 9-hydroxy-N-{(3R,5S)-5-[(isopropylamino)carbonyl]-1-methylpyrrolidin-3-yl}-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.455033
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.2719944
• LogD (pH = 7.4): -0.98196054
• Log P: -0.8578791
• 摩尔折射率: 99.9916 cm^3
• 极化性: 37.543148 Å^3
• 极化表面积: 114.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.53
• LOG S: -1.93
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 4