(1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 832554
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC1CCC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H30N4O3/c1-3-18-22-13(2)17(20(27)23-18)9-19(26)24-11-15-7-8-16(12-24)25(21(15)28)10-14-5-4-6-14/h14-16H,3-12H2,1-2H3,(H,22,23,27)/t15-,16+/m0/s1
• InChIKey: BXQARIGIHCAOKQ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.187852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53653276
• LogD (pH = 7.4): 0.53041214
• Log P: 0.5366272
• 摩尔折射率: 106.1225 cm^3
• 极化性: 40.63571 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.39
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 5