(1S,5R)-3-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 789576
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1C[C@@H]2CCC[C@H](C1)C(=O)N2)Cl)C
• InChI: InChI=1S/C17H22ClN5O2/c1-10-6-14(21-25-10)15-13(16(18)22(2)20-15)9-23-7-11-4-3-5-12(8-23)19-17(11)24/h6,11-12H,3-5,7-9H2,1-2H3,(H,19,24)/t11-,12+/m1/s1
• InChIKey: FSLOKVMGLBBEOK-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 13.168423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53604984
• LogD (pH = 7.4): 1.1624312
• Log P: 1.6231531
• 摩尔折射率: 106.5429 cm^3
• 极化性: 37.397675 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -3.14
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 3