(1S,5R)-3-(3-methyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 396346
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)CCC)[nH]nc(c1)C
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C15H22N4O2/c1-3-6-19-12-5-4-11(14(19)20)8-18(9-12)15(21)13-7-10(2)16-17-13/h7,11-12H,3-6,8-9H2,1-2H3,(H,16,17)/t11-,12+/m0/s1
• InChIKey: XVTQKMZSCLEBAJ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(3-methyl-1H-pyrazole-5-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(5-methyl-2H-pyrazole-3-carbonyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 9.845642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2636101
• LogD (pH = 7.4): 0.2622759
• Log P: 0.26379362
• 摩尔折射率: 79.9035 cm^3
• 极化性: 29.945276 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.26
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3