3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 832985
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C21H26N4O3/c26-20-18(11-22-19-3-1-2-8-24(19)20)21(27)25-13-15-4-5-17(25)14-23(12-15)16-6-9-28-10-7-16/h1-3,8,11,15-17H,4-7,9-10,12-14H2/t15-,17+/m0/s1
• InChIKey: JAMFBTUJBIVNEG-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.1880841
• LogD (pH = 7.4): -1.7729532
• Log P: 0.14411071
• 摩尔折射率: 106.966 cm^3
• 极化性: 40.420242 Å^3
• 极化表面积: 65.45 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.57
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 2