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

• ChemBase编号: 404961
• 分子式: C20H28N6O2
• 平均质量: 384.47532
• 单一同位素质量: 384.22737417
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc(C)c(c(=O)[nH]1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H28N6O2/c1-12-17(20(28)24-14(3)23-12)6-19(27)26-8-15-4-5-16(26)9-25(7-15)10-18-13(2)21-11-22-18/h11,15-16H,4-10H2,1-3H3,(H,21,22)(H,23,24,28)/t15-,16+/m0/s1
• InChIKey: WJGKOTFYNUCUCY-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.238687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5378153
• LogD (pH = 7.4): -1.7135545
• Log P: -1.2828906
• 摩尔折射率: 107.3158 cm^3
• 极化性: 40.636234 Å^3
• 极化表面积: 93.69 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: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.45
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 4