(1S,5R)-6-(cyclopropylmethyl)-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 467941
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1ccc(n2nccc2)cc1)CC1CC1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1CC1CC1)CN(C2)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H26N4O/c26-21-18-6-9-20(24(21)13-17-2-3-17)15-23(14-18)12-16-4-7-19(8-5-16)25-11-1-10-22-25/h1,4-5,7-8,10-11,17-18,20H,2-3,6,9,12-15H2/t18-,20+/m0/s1
• InChIKey: YVZDREUZMSOOCP-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclopropylmethyl)-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclopropylmethyl)-3-{[4-(pyrazol-1-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclopropylmethyl)-3-[4-(1H-pyrazol-1-yl)benzyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.28556624
• LogD (pH = 7.4): 1.4749647
• Log P: 2.5387082
• 摩尔折射率: 102.4491 cm^3
• 极化性: 40.056484 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.78
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5