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

• ChemBase编号: 789397
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(=O)nc(cc1C)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)Cn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H27N5O2/c1-15-9-16(2)25(21(28)23-15)14-20(27)26-11-17-6-7-19(26)13-24(10-17)12-18-5-3-4-8-22-18/h3-5,8-9,17,19H,6-7,10-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: IBHUCMPBZAOCDH-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.178612
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6676167
• LogD (pH = 7.4): -0.10814129
• Log P: 0.15928857
• 摩尔折射率: 107.7763 cm^3
• 极化性: 41.14116 Å^3
• 极化表面积: 69.11 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: 0
• Log P: 0.09
• LOG S: -2.07
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4