(1S,6R)-3-methyl-9-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 408172
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(n2c(nc1)ccn2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C16H19N5O2/c1-10-13(8-17-14-5-6-18-21(10)14)16(23)20-11-3-4-12(20)9-19(2)15(22)7-11/h5-6,8,11-12H,3-4,7,9H2,1-2H3/t11-,12+/m1/s1
• InChIKey: SFCGAVVREOTOPG-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-3-methyl-9-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-3-methyl-9-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-3-methyl-9-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1402998
• LogD (pH = 7.4): -0.14026189
• Log P: -0.14026141
• 摩尔折射率: 95.1071 cm^3
• 极化性: 31.527277 Å^3
• 极化表面积: 70.81 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: -0.61
• LOG S: -2.27
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 1