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

• ChemBase编号: 522614
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2cc(Cn3nc(cc3C)C)ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: Cc1cc(n(n1)Cc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C)C
• InChI: InChI=1S/C21H26N4O2/c1-14-9-15(2)25(22-14)11-16-5-4-6-17(10-16)21(27)24-12-18-7-8-19(13-24)23(3)20(18)26/h4-6,9-10,18-19H,7-8,11-13H2,1-3H3/t18-,19+/m0/s1
• InChIKey: UCAIECOBSQCWGH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-6-methyl-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): 1.5094044
• LogD (pH = 7.4): 1.5121377
• Log P: 1.5121727
• 摩尔折射率: 115.7317 cm^3
• 极化性: 39.335213 Å^3
• 极化表面积: 58.44 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: 0.63
• LOG S: -2.41
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3