(1R,5R)-3-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 832595
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: Cc1cc(n(n1)Cc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C)C
• InChI: InChI=1S/C21H28N4O/c1-15-10-16(2)25(22-15)13-17-4-7-19(8-5-17)21(26)24-12-18-6-9-20(14-24)23(3)11-18/h4-5,7-8,10,18,20H,6,9,11-14H2,1-3H3/t18-,20-/m1/s1
• InChIKey: DOBZPXWKECKKEQ-UYAOXDASSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-methyl-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): -0.5922163
• LogD (pH = 7.4): 1.1788357
• Log P: 2.1717086
• 摩尔折射率: 116.0585 cm^3
• 极化性: 39.645657 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.63
• LOG S: -3.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3