(1R,5R)-6-benzyl-3-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 583170
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ccccc2)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(c1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-15(2)19-10-20(23-22-19)21(26)25-13-17-8-9-18(14-25)24(12-17)11-16-6-4-3-5-7-16/h3-7,10,15,17-18H,8-9,11-14H2,1-2H3,(H,22,23)/t17-,18-/m1/s1
• InChIKey: KDDXJSJWRSOGCA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-benzyl-3-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-benzyl-3-(5-isopropyl-2H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-benzyl-3-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 9.738088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2726146
• LogD (pH = 7.4): 2.0409822
• Log P: 2.8560445
• 摩尔折射率: 104.7717 cm^3
• 极化性: 39.814785 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.87
• LOG S: -3.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4