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

• ChemBase编号: 694319
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C19H24N4O3/c1-26-9-8-21-11-14-5-6-15(21)13-22(12-14)18(24)16-10-20-17-4-2-3-7-23(17)19(16)25/h2-4,7,10,14-15H,5-6,8-9,11-13H2,1H3/t14-,15-/m1/s1
• InChIKey: XOPNSTRJCUFJBX-HUUCEWRRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-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): -2.680382
• LogD (pH = 7.4): -0.91870815
• Log P: 0.1359491
• 摩尔折射率: 99.534 cm^3
• 极化性: 37.468273 Å^3
• 极化表面积: 65.45 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: -0.26
• LOG S: -2.89
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4