(1S,5R)-3-(2-amino-5,6-dimethylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 741365
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: c1(N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ncsc2)nc(nc(c1C)C)N
• Canonical SMILES: Nc1nc(C)c(c(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ncsc1)C
• InChI: InChI=1S/C17H22N6OS/c1-10-11(2)20-17(18)21-15(10)22-5-12-3-4-14(7-22)23(16(12)24)6-13-8-25-9-19-13/h8-9,12,14H,3-7H2,1-2H3,(H2,18,20,21)/t12-,14+/m0/s1
• InChIKey: JEOATUGGFBTFOJ-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(2-amino-5,6-dimethylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(2-amino-5,6-dimethylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-(2-amino-5,6-dimethylpyrimidin-4-yl)-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 17.802816
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30570576
• LogD (pH = 7.4): 0.9560765
• Log P: 1.469296
• 摩尔折射率: 98.587 cm^3
• 极化性: 36.24973 Å^3
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.27
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3