(1S,5R)-6-benzyl-3-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 668250
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-3-25-15(2)11-19(22-25)21(27)23-13-17-9-10-18(14-23)24(20(17)26)12-16-7-5-4-6-8-16/h4-8,11,17-18H,3,9-10,12-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: KQTQLFBWRMHGJO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-benzyl-3-(1-ethyl-5-methylpyrazole-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-benzyl-3-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-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): 2.123457
• LogD (pH = 7.4): 2.1234608
• Log P: 2.1234608
• 摩尔折射率: 115.5168 cm^3
• 极化性: 39.425648 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.38
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4