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

• ChemBase编号: 409518
• 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)CC=C(C)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)Cc1c(C)nc([nH]c1=O)C)C
• InChI: InChI=1S/C20H30N4O2/c1-13(2)7-8-23-10-16-5-6-17(23)12-24(11-16)19(25)9-18-14(3)21-15(4)22-20(18)26/h7,16-17H,5-6,8-12H2,1-4H3,(H,21,22,26)/t16-,17-/m1/s1
• InChIKey: LBFKKYHXSAEBMH-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.300557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2788455
• LogD (pH = 7.4): -0.5410591
• Log P: 0.32880765
• 摩尔折射率: 104.3976 cm^3
• 极化性: 39.568108 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: 2.42
• LOG S: -3.88
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4