(2S,4S)-4-acetamido-N-ethyl-1-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)pyrrolidine-2-carboxamide

• ChemBase编号: 577014
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n12c(nc(cc1=O)CN1[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C)c(ccc2)O
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cc(=O)n2c(n1)c(O)ccc2)NC(=O)C
• InChI: InChI=1S/C18H23N5O4/c1-3-19-18(27)14-7-12(20-11(2)24)9-22(14)10-13-8-16(26)23-6-4-5-15(25)17(23)21-13/h4-6,8,12,14,25H,3,7,9-10H2,1-2H3,(H,19,27)(H,20,24)/t12-,14-/m0/s1
• InChIKey: MFERGMANSYDGAA-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N-ethyl-1-({9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N-ethyl-1-({9-hydroxy-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N-ethyl-1-[(9-hydroxy-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 9.521292
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7724706
• LogD (pH = 7.4): -1.4216523
• Log P: -1.4113032
• 摩尔折射率: 101.2437 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.12
• LOG S: -2.28
• 极化表面积: 116.04 Å^2
• 可自由旋转的化学键: 5