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

• ChemBase编号: 371752
• 分子式: C20H25N3O3S
• 平均质量: 387.4958
• 单一同位素质量: 387.16166268
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)c1c(onc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)c1cnoc1C
• InChI: InChI=1S/C20H25N3O3S/c1-13-3-5-15(6-4-13)17-12-23(27(24,25)18-11-21-26-14(18)2)19-16-7-9-22(10-8-16)20(17)19/h3-6,11,16-17,19-20H,7-10,12H2,1-2H3/t17-,19-,20-/m1/s1
• InChIKey: KCSBSMZDWFCXGJ-MISYRCLQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-5-[(5-methyl-1,2-oxazol-4-yl)sulfonyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-5-(5-methyl-1,2-oxazol-4-ylsulfonyl)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3S*,3aR*,7aR*)-1-[(5-methylisoxazol-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): 0.23117463
• LogD (pH = 7.4): 1.7819425
• Log P: 2.0411353
• 摩尔折射率: 104.6905 cm^3
• 极化性: 40.650555 Å^3
• 极化表面积: 66.65 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: 5
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.48
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2