5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 431806
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)c(=O)[nH]c(nc1)C
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-13-21-9-17(18(25)22-13)20(27)24-11-14-7-8-16(24)12-23(10-14)19(26)15-5-3-2-4-6-15/h2-6,9,14,16H,7-8,10-12H2,1H3,(H,21,22,25)/t14-,16+/m0/s1
• InChIKey: QLCSQGUDAONAGR-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.01073
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21672252
• LogD (pH = 7.4): 0.20754068
• Log P: 0.21684316
• 摩尔折射率: 99.8528 cm^3
• 极化性: 37.848606 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.46
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2