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

• ChemBase编号: 355817
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3C(=O)N([C@@H](C1)CC3)C)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2n(c1)c(=O)cc(n2)CN1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C17H19ClN4O2/c1-20-14-4-2-11(17(20)24)7-21(10-14)9-13-6-16(23)22-8-12(18)3-5-15(22)19-13/h3,5-6,8,11,14H,2,4,7,9-10H2,1H3/t11-,14+/m0/s1
• InChIKey: KEWMTSGNTXLBJA-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-({7-chloro-4-oxo-4H-pyrido[1,2-a]pyrimidin-2-yl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-({7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl}methyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 7-chloro-2-{[(1S*,5R*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-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): -1.7446303
• LogD (pH = 7.4): 0.01234251
• Log P: 0.66824174
• 摩尔折射率: 94.2796 cm^3
• 极化性: 34.94894 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -2.46
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 2