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

• ChemBase编号: 576763
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)N2[C@H]3CN(C[C@@H](C2)CC3)C)cc(nc(=O)[nH]1)C(C)(C)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(nc(=O)[nH]1)C(C)(C)C
• InChI: InChI=1S/C17H26N4O2/c1-17(2,3)14-7-13(18-16(23)19-14)15(22)21-9-11-5-6-12(21)10-20(4)8-11/h7,11-12H,5-6,8-10H2,1-4H3,(H,18,19,23)/t11-,12+/m0/s1
• InChIKey: PBHJWPYWAJNNMY-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.309987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8732419
• LogD (pH = 7.4): -0.16911717
• Log P: 0.50299114
• 摩尔折射率: 90.0501 cm^3
• 极化性: 34.29388 Å^3
• 极化表面积: 65.01 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: -0.42
• LOG S: -2.47
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 2