2-{2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid

• ChemBase编号: 592975
• 分子式: C18H27N5O4
• 平均质量: 377.43808
• 单一同位素质量: 377.20630437
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C[C@@H](NC(=O)C)CC1)N1CCOCC1
• Canonical SMILES: CC(=O)N[C@H]1CCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H27N5O4/c1-12(24)20-13-4-5-23(11-13)17-19-10-14(18(2,3)16(25)26)15(21-17)22-6-8-27-9-7-22/h10,13H,4-9,11H2,1-3H3,(H,20,24)(H,25,26)/t13-/m0/s1
• InChIKey: SKFBYVUXSIIYRM-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• IUPAC传统名: 2-{2-[(3S)-3-acetamidopyrrolidin-1-yl]-4-(morpholin-4-yl)pyrimidin-5-yl}-2-methylpropanoic acid
• 别名: 2-{2-[(3S)-3-(acetylamino)pyrrolidin-1-yl]-4-morpholin-4-ylpyrimidin-5-yl}-2-methylpropanoic acid

理论计算性质

JChem

• Acid pKa: 3.7928524
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.66353196
• LogD (pH = 7.4): -1.4307804
• Log P: -0.6342152
• 摩尔折射率: 101.2568 cm^3
• 极化性: 37.64948 Å^3
• 极化表面积: 107.89 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: 6
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.12
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 5