(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(4-methyl-1H-pyrrole-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 860576
• 分子式: C21H23F2N3O
• 平均质量: 371.4236264
• 单一同位素质量: 371.18091881
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1[nH]cc(c1)C
• Canonical SMILES: Cc1c[nH]c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H23F2N3O/c1-12-9-17(24-10-12)21(27)26-11-15(14-3-2-4-16(22)18(14)23)20-19(26)13-5-7-25(20)8-6-13/h2-4,9-10,13,15,19-20,24H,5-8,11H2,1H3/t15-,19+,20+/m0/s1
• InChIKey: LNXSYYZHLAHMIP-CWFSZBLJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7315235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4416465
• LogD (pH = 7.4): 2.8440173
• Log P: 3.0069273
• 摩尔折射率: 100.0884 cm^3
• 极化性: 37.49651 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2