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

• ChemBase编号: 696744
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2C[C@H]3C(=O)N([C@@H](C2)CC3)Cc2ccccc2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C21H24N4O2/c26-20-16-8-9-17(25(20)11-14-4-2-1-3-5-14)13-24(12-16)21(27)19-10-18(22-23-19)15-6-7-15/h1-5,10,15-17H,6-9,11-13H2,(H,22,23)/t16-,17+/m0/s1
• InChIKey: PBOAHRFWNVAKMG-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.685421
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8886155
• LogD (pH = 7.4): 1.8865414
• Log P: 1.8887327
• 摩尔折射率: 102.6427 cm^3
• 极化性: 38.77701 Å^3
• 极化表面积: 69.3 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: 0.8
• LOG S: -2.54
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4