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

• ChemBase编号: 838090
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@H](C2)c2c(c(F)ccc2)F)N2CCC3CC2)n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C21H24F2N4O/c1-12-10-17(25(2)24-12)21(28)27-11-15(14-4-3-5-16(22)18(14)23)20-19(27)13-6-8-26(20)9-7-13/h3-5,10,13,15,19-20H,6-9,11H2,1-2H3/t15-,19-,20-/m1/s1
• InChIKey: DUTSJJJHZGOOBW-CDHQVMDDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(2,5-dimethylpyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3S*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]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): 0.48848534
• LogD (pH = 7.4): 1.8346109
• Log P: 1.9728519
• 摩尔折射率: 113.7833 cm^3
• 极化性: 38.38909 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: 1.19
• LOG S: -3.03
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2