(1S,5R)-6-methyl-3-{6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 503157
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c(=O)n2c(nc1)cccc2C)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cnc2n(c1=O)c(C)ccc2
• InChI: InChI=1S/C18H20N4O3/c1-11-4-3-5-15-19-8-14(18(25)22(11)15)17(24)21-9-12-6-7-13(10-21)20(2)16(12)23/h3-5,8,12-13H,6-7,9-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: OIGYBPLVBSZROT-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-{6-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-{6-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 6-methyl-3-{[(1S*,5R*)-6-methyl-7-oxo-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.27453935
• LogD (pH = 7.4): -0.27453867
• Log P: -0.27453867
• 摩尔折射率: 93.9828 cm^3
• 极化性: 34.64063 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.39
• LOG S: -2.66
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 1