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

• ChemBase编号: 849618
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3C(=O)N([C@@H](C1)CC3)CCC)ccc(c2)Cl
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cc(=O)n2c(n1)ccc(c2)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-2-7-23-16-5-3-13(19(23)26)9-22(12-16)11-15-8-18(25)24-10-14(20)4-6-17(24)21-15/h4,6,8,10,13,16H,2-3,5,7,9,11-12H2,1H3/t13-,16+/m0/s1
• InChIKey: GRBZVRJUYQZEOE-XJKSGUPXSA-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-propyl-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-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: 7-chloro-2-{[(1S*,5R*)-7-oxo-6-propyl-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): -0.8489192
• LogD (pH = 7.4): 0.9055181
• Log P: 1.5475721
• 摩尔折射率: 103.5522 cm^3
• 极化性: 38.61672 Å^3
• 极化表面积: 56.22 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: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.57
• 极化表面积: 57.92 Å^2
• 可自由旋转的化学键: 4