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

• ChemBase编号: 525645
• 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)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccn(n1)C
• InChI: InChI=1S/C20H22F2N4O/c1-24-5-4-17(23-24)20(27)26-11-16(13-8-14(21)10-15(22)9-13)19-18(26)12-2-6-25(19)7-3-12/h4-5,8-10,12,16,18-19H,2-3,6-7,11H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: TWZIVPRVJJHQDJ-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(1-methyl-1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(1-methylpyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-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): 0.8641042
• LogD (pH = 7.4): 2.1803687
• Log P: 2.3073308
• 摩尔折射率: 108.9423 cm^3
• 极化性: 36.641113 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: 0.86
• LOG S: -2.65
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2