5-{2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 428344
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H26N4O4/c1-11-15(17(25)21-19(27)20-11)7-16(24)23-9-12-5-6-14(23)10-22(8-12)18(26)13-3-2-4-13/h12-14H,2-10H2,1H3,(H2,20,21,25,27)/t12-,14+/m0/s1
• InChIKey: XWIHXOCKNJGXCH-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{2-[(1S,5R)-3-cyclobutanecarbonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-oxoethyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(1S*,5R*)-3-(cyclobutylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-6-methylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.937766
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6244837
• LogD (pH = 7.4): -0.62570924
• Log P: -0.6244664
• 摩尔折射率: 98.1704 cm^3
• 极化性: 37.494335 Å^3
• 极化表面积: 98.82 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: 2
• Log P: 0.99
• LOG S: -2.77
• 极化表面积: 106.34 Å^2
• 可自由旋转的化学键: 3