(1S,6R)-9-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 718670
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2ccc(Cn3nc(cc3C)C)cc2)[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C21H26N4O2/c1-14-10-15(2)24(22-14)12-16-4-6-17(7-5-16)21(27)25-18-8-9-19(25)13-23(3)20(26)11-18/h4-7,10,18-19H,8-9,11-13H2,1-3H3/t18-,19+/m1/s1
• InChIKey: GOUBVLKCPHFJQP-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4609469
• LogD (pH = 7.4): 1.4636801
• Log P: 1.4637151
• 摩尔折射率: 115.499 cm^3
• 极化性: 39.33522 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