(1S,6R)-9-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 574408
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: c1(C(=O)N2[C@@H]3CC[C@H]2CNCC3)c([nH]nc1C)C1CC1
• Canonical SMILES: Cc1n[nH]c(c1C(=O)N1[C@H]2CCNC[C@@H]1CC2)C1CC1
• InChI: InChI=1S/C15H22N4O/c1-9-13(14(18-17-9)10-2-3-10)15(20)19-11-4-5-12(19)8-16-7-6-11/h10-12,16H,2-8H2,1H3,(H,17,18)/t11-,12+/m1/s1
• InChIKey: NDGGMPKDAMCNFC-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(5-cyclopropyl-3-methyl-1H-pyrazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(3-cyclopropyl-5-methyl-2H-pyrazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(5-cyclopropyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• Acid pKa: 11.812481
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.5480778
• LogD (pH = 7.4): -0.9501062
• Log P: 0.37948602
• 摩尔折射率: 78.054 cm^3
• 极化性: 29.422462 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 0.73
• LOG S: -1.82
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2