(1S,6R)-9-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 788317
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)c1c(nc(c2nc(sc2)C)nc1)O
• Canonical SMILES: Cc1scc(n1)c1ncc(c(n1)O)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C17H19N5O3S/c1-9-19-13(8-26-9)15-18-6-12(16(24)20-15)17(25)22-10-3-4-11(22)7-21(2)14(23)5-10/h6,8,10-11H,3-5,7H2,1-2H3,(H,18,20,24)/t10-,11+/m1/s1
• InChIKey: XASBAKDQUHKWBH-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidine-5-carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{[4-hydroxy-2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-5-yl]carbonyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 10.577675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.540311
• LogD (pH = 7.4): 1.5400343
• Log P: 1.5403146
• 摩尔折射率: 105.8887 cm^3
• 极化性: 36.407776 Å^3
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.87
• LOG S: -2.49
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 2