5-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 539898
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H30N4O2/c1-13-18(20(26)22-14(2)21-13)8-19(25)24-11-16-6-7-17(12-24)23(10-16)9-15-4-3-5-15/h15-17H,3-12H2,1-2H3,(H,21,22,26)/t16-,17-/m1/s1
• InChIKey: CAXIYVLWJXMRHK-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{2-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 5-{2-[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.028926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8731215
• LogD (pH = 7.4): -1.5467271
• Log P: -0.25447223
• 摩尔折射率: 101.8224 cm^3
• 极化性: 39.085453 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.57
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4