(2R,3R,6R)-5-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 618609
• 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)c1ccccc1)N1CCC2CC1)c1c(onc1C)C
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O3S/c1-13-20(14(2)26-21-13)27(24,25)23-12-17(15-6-4-3-5-7-15)19-18(23)16-8-10-22(19)11-9-16/h3-7,16-19H,8-12H2,1-2H3/t17-,18+,19+/m0/s1
• InChIKey: YXVUNGAQLHLFMO-IPMKNSEASA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-(dimethyl-1,2-oxazol-4-ylsulfonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-3-phenyloctahydro-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): -0.11937326
• LogD (pH = 7.4): 1.414259
• Log P: 1.659084
• 摩尔折射率: 104.2408 cm^3
• 极化性: 40.648155 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