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

• ChemBase编号: 691228
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O2/c1-3-7-18-12-20(24(2)23-18)22(28)26-14-16-10-11-19(26)15-25(13-16)21(27)17-8-5-4-6-9-17/h4-6,8-9,12,16,19H,3,7,10-11,13-15H2,1-2H3/t16-,19+/m0/s1
• InChIKey: WRVQQNTVZUIELZ-QFBILLFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3937597
• LogD (pH = 7.4): 2.3938475
• Log P: 2.3938487
• 摩尔折射率: 120.3433 cm^3
• 极化性: 41.047535 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.42
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4