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

• ChemBase编号: 469380
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cn1cccc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H23F2N3O/c1-24-9-3-6-17(24)21(27)26-12-15(14-4-2-5-16(22)18(14)23)20-19(26)13-7-10-25(20)11-8-13/h2-6,9,13,15,19-20H,7-8,10-12H2,1H3/t15-,19-,20-/m1/s1
• InChIKey: UCSWEMPXVKCTKH-CDHQVMDDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.153942
• LogD (pH = 7.4): 2.5549345
• Log P: 2.717182
• 摩尔折射率: 99.9439 cm^3
• 极化性: 37.49352 Å^3
• 极化表面积: 28.48 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: 2
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2