(1R,5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 860082
• 分子式: C14H22N4O
• 平均质量: 262.35068
• 单一同位素质量: 262.17936134
• SMILES: c1(c([nH]nc1C)C)CN1C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H22N4O/c1-9-13(10(2)16-15-9)8-18-6-11-4-5-12(7-18)17(3)14(11)19/h11-12H,4-8H2,1-3H3,(H,15,16)/t11-,12+/m1/s1
• InChIKey: AEVXTMMYMJMDBS-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1R,5S)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1R*,5S*)-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 15.047298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2133722
• LogD (pH = 7.4): -0.44233316
• Log P: 0.30742782
• 摩尔折射率: 75.574 cm^3
• 极化性: 28.512815 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.62
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2