(1S,6R)-3-methyl-9-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 400514
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c2c(nc(n1)C)nccc2
• Canonical SMILES: Cc1nc2ncccc2c(n1)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C16H19N5O/c1-10-18-15-13(4-3-7-17-15)16(19-10)21-11-5-6-12(21)9-20(2)14(22)8-11/h3-4,7,11-12H,5-6,8-9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: LMCBAVORQULEAF-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-(2-methylpyrido[2,3-d]pyrimidin-4-yl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.642379
• LogD (pH = 7.4): 1.6424196
• Log P: 1.64242
• 摩尔折射率: 84.8949 cm^3
• 极化性: 31.872463 Å^3
• 极化表面积: 62.22 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: -0.99
• LOG S: -2.74
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 1