5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 389491
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)CC2CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=c1[nH]cncc1C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C17H24N4O2/c22-16-15(6-18-11-19-16)17(23)21-9-13-4-5-14(10-21)20(8-13)7-12-2-1-3-12/h6,11-14H,1-5,7-10H2,(H,18,19,22)/t13-,14-/m1/s1
• InChIKey: UXQDWKOZLSSAIK-ZIAGYGMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.9736395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0453017
• LogD (pH = 7.4): -1.6915818
• Log P: -0.42802235
• 摩尔折射率: 86.9636 cm^3
• 极化性: 33.571754 Å^3
• 极化表面积: 65.01 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: -0.12
• LOG S: -2.71
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3