(2R,3R,6R)-5-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 437532
• 分子式: C21H25FN4O
• 平均质量: 368.4478032
• 单一同位素质量: 368.20123966
• SMILES: N1(C(=O)c2c(nn(c2)C)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C21H25FN4O/c1-13-17(11-24(2)23-13)21(27)26-12-18(14-3-5-16(22)6-4-14)20-19(26)15-7-9-25(20)10-8-15/h3-6,11,15,18-20H,7-10,12H2,1-2H3/t18-,19+,20+/m0/s1
• InChIKey: AAFGUJSVZKMGLX-XUVXKRRUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46976888
• LogD (pH = 7.4): 1.2819953
• Log P: 1.9101489
• 摩尔折射率: 113.6894 cm^3
• 极化性: 38.67413 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.47
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2