(2R,3R,6R)-5-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 675590
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccccc2)N2CCC3CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-3-18-14(2)19(24-23-18)22(27)26-13-17(15-7-5-4-6-8-15)21-20(26)16-9-11-25(21)12-10-16/h4-8,16-17,20-21H,3,9-13H2,1-2H3,(H,23,24)/t17-,20+,21+/m0/s1
• InChIKey: GJNWLKPCDKBMIH-IOMROCGXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• Acid pKa: 11.686876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.11497451
• LogD (pH = 7.4): 1.888949
• Log P: 2.7777293
• 摩尔折射率: 107.8026 cm^3
• 极化性: 40.851257 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 2.32
• LOG S: -3.84
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3