(1S,5R)-3-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 787898
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(nc(c(c1C)CC(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C)C)c1ccccc1
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-14-19(15(2)25(22-14)17-7-5-4-6-8-17)11-20(26)24-12-16-9-10-18(13-24)23(3)21(16)27/h4-8,16,18H,9-13H2,1-3H3/t16-,18+/m0/s1
• InChIKey: NKOAHVFPRNLEJL-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-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): 1.4249214
• LogD (pH = 7.4): 1.425812
• Log P: 1.4258233
• 摩尔折射率: 104.6288 cm^3
• 极化性: 40.300797 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: 1.97
• LOG S: -3.55
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3