2,6-dimethyl-5-{2-oxo-2-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 385423
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C21H27N5O2/c1-14-19(21(28)24-15(2)23-14)9-20(27)26-11-16-6-7-18(26)13-25(10-16)12-17-5-3-4-8-22-17/h3-5,8,16,18H,6-7,9-13H2,1-2H3,(H,23,24,28)/t16-,18+/m0/s1
• InChIKey: ADCBGZRNPAWPOI-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.223583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.024623
• LogD (pH = 7.4): -0.44220337
• Log P: -0.25864068
• 摩尔折射率: 107.2129 cm^3
• 极化性: 41.14116 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 0.59
• LOG S: -1.19
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4