(1S,5R)-3-[4-(pyridin-4-yl)pyrimidin-2-yl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 851043
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: N1(c2nc(c3ccncc3)ccn2)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: O=C1N[C@H]2CCC[C@@H]1CN(C2)c1nccc(n1)c1ccncc1
• InChI: InChI=1S/C17H19N5O/c23-16-13-2-1-3-14(20-16)11-22(10-13)17-19-9-6-15(21-17)12-4-7-18-8-5-12/h4-9,13-14H,1-3,10-11H2,(H,20,23)/t13-,14+/m1/s1
• InChIKey: CRAQYJBTNUBYLR-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(pyridin-4-yl)pyrimidin-2-yl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-[4-(pyridin-4-yl)pyrimidin-2-yl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[4-(4-pyridinyl)-2-pyrimidinyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

Provided by Chembridge

• LOG S: -2.83
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.82

JChem

• 摩尔折射率: 86.9532 cm^3
• 极化性: 34.212166 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.877868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6107235
• LogD (pH = 7.4): 1.6302762
• Log P: 1.630531