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

• ChemBase编号: 834820
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: n1(c(=O)nc(cc1C)C)CC(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C20H30N4O2/c1-14-8-15(2)24(20(26)21-14)13-19(25)23-11-17-6-7-18(12-23)22(10-17)9-16-4-3-5-16/h8,16-18H,3-7,9-13H2,1-2H3/t17-,18-/m1/s1
• InChIKey: MVQMNVMCPJNEGM-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.209356
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5632722
• LogD (pH = 7.4): -1.2080265
• Log P: 0.79616195
• 摩尔折射率: 102.3858 cm^3
• 极化性: 39.085453 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.56
• LOG S: -3.15
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4