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

• ChemBase编号: 408677
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: N1(C(=O)c2nn(cc2)C)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O/c1-24-8-7-16(23-24)20(27)26-11-14(13-3-2-4-15(21)17(13)22)19-18(26)12-5-9-25(19)10-6-12/h2-4,7-8,12,14,18-19H,5-6,9-11H2,1H3/t14-,18-,19-/m1/s1
• InChIKey: NUVQSSRWSMPXPG-NIKGAXFTSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(1-methyl-1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(1-methylpyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3S*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(1-methyl-1H-pyrazol-3-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): 0.89051473
• LogD (pH = 7.4): 2.1872134
• Log P: 2.3073308
• 摩尔折射率: 108.9423 cm^3
• 极化性: 36.638927 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: 0.73
• LOG S: -2.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2