(1R,2S,9R)-11-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase编号: 343671
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: N1(c2c3c(ncn2)CCC3)C[C@@H]2[C@H]3N(C(=O)CCC3)C[C@@H](C1)C2
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)c1ncnc2c1CCC2
• InChI: InChI=1S/C18H24N4O/c23-17-6-2-5-16-13-7-12(9-22(16)17)8-21(10-13)18-14-3-1-4-15(14)19-11-20-18/h11-13,16H,1-10H2/t12?,13?,16-/m0/s1
• InChIKey: CBQWQVRBHCGDQK-ZUEPYMLJSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,9R)-11-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC传统名: (1R,2S,9R)-11-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• 别名: (1R,5R,11aS)-3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2888281
• LogD (pH = 7.4): 1.6034572
• Log P: 1.609463
• 摩尔折射率: 89.57 cm^3
• 极化性: 33.601643 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.39
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1