(1R,5S,6R)-3-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase编号: 404478
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1C[C@H]2[C@H]([C@@H]2C(=O)O)C1)N1CCOCC1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H24N4O5/c1-18(2,16(25)26)12-7-19-17(20-14(12)21-3-5-27-6-4-21)22-8-10-11(9-22)13(10)15(23)24/h7,10-11,13H,3-6,8-9H2,1-2H3,(H,23,24)(H,25,26)/t10-,11+,13+
• InChIKey: DGMFWNNPTKDOEW-PJXYFTJBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-3-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC传统名: (1R,5S,6R)-3-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• 别名: (1R*,5S*,6r)-3-[5-(1-carboxy-1-methylethyl)-4-morpholin-4-ylpyrimidin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2401242
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): -1.8111418
• LogD (pH = 7.4): -4.179631
• Log P: -0.4594379
• 摩尔折射率: 97.6175 cm^3
• 极化性: 36.28139 Å^3
• 极化表面积: 116.09 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: 7
• 质子供体: 2
• Log P: 0.28
• LOG S: -1.79
• 极化表面积: 116.09 Å^2
• 可自由旋转的化学键: 5