(1S,5R)-6-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 645853
• 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]3CN(C[C@@H](C2)CC3)C)n[nH]c(c1)C1CC1
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C15H22N4O/c1-18-7-10-2-5-12(9-18)19(8-10)15(20)14-6-13(16-17-14)11-3-4-11/h6,10-12H,2-5,7-9H2,1H3,(H,16,17)/t10-,12+/m0/s1
• InChIKey: KIWTVNSZQQWZLO-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(5-cyclopropyl-1H-pyrazole-3-carbonyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(5-cyclopropyl-1H-pyrazol-3-yl)carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 10.242786
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7629075
• LogD (pH = 7.4): 0.0045023556
• Log P: 0.889956
• 摩尔折射率: 78.4598 cm^3
• 极化性: 29.504723 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: 0.09
• LOG S: -2.59
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2