(2R,3R,6R)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 437358
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)c1ncn(c1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)c1ncn(c1)C
• InChI: InChI=1S/C20H26N4O2S/c1-14-3-5-15(6-4-14)17-11-24(27(25,26)18-12-22(2)13-21-18)19-16-7-9-23(10-8-16)20(17)19/h3-6,12-13,16-17,19-20H,7-11H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: OXUUYETUPOIBBD-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(1-methylimidazol-4-ylsulfonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(1-methyl-1H-imidazol-4-yl)sulfonyl]-3-(4-methylphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13875957
• LogD (pH = 7.4): 1.7951757
• Log P: 2.176692
• 摩尔折射率: 106.2638 cm^3
• 极化性: 41.46833 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -2.84
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 2