1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 548703
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)Cn1nc(cc1)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1ccc(n1)C
• InChI: InChI=1S/C21H24F2N4O/c1-13-2-7-26(24-13)12-19(28)27-11-18(15-8-16(22)10-17(23)9-15)21-20(27)14-3-5-25(21)6-4-14/h2,7-10,14,18,20-21H,3-6,11-12H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: MBYBUCPBYPGEPZ-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(3-methylpyrazol-1-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(3-methyl-1H-pyrazol-1-yl)acetyl]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): 0.24759269
• LogD (pH = 7.4): 1.6900442
• Log P: 1.8732512
• 摩尔折射率: 112.7342 cm^3
• 极化性: 38.668457 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: 2.94
• LOG S: -4.53
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3