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

• ChemBase编号: 774563
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: N1(C(=O)c2nn(cc2)C(F)F)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccn(n1)C(F)F
• InChI: InChI=1S/C21H24F2N4O/c1-13-2-4-14(5-3-13)16-12-26(18-15-6-9-25(10-7-15)19(16)18)20(28)17-8-11-27(24-17)21(22)23/h2-5,8,11,15-16,18-19,21H,6-7,9-10,12H2,1H3/t16-,18+,19+/m0/s1
• InChIKey: ARACHTCSXIVQPD-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-[1-(difluoromethyl)pyrazole-3-carbonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3-(4-methylphenyl)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): 0.88008904
• LogD (pH = 7.4): 2.6531265
• Log P: 3.4621067
• 摩尔折射率: 113.5596 cm^3
• 极化性: 38.53712 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3