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

• ChemBase编号: 507943
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: N1(C(=O)c2[nH]nc(c2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: Fc1cc(F)cc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C20H22F2N4O/c1-11-6-17(24-23-11)20(27)26-10-16(13-7-14(21)9-15(22)8-13)19-18(26)12-2-4-25(19)5-3-12/h6-9,12,16,18-19H,2-5,10H2,1H3,(H,23,24)/t16-,18+,19+/m0/s1
• InChIKey: VZUNPQIEMAEZSQ-QXAKKESOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.842188
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.33317986
• LogD (pH = 7.4): 1.7001836
• Log P: 1.8491758
• 摩尔折射率: 98.5673 cm^3
• 极化性: 36.63922 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.47
• LOG S: -3.17
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2