1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 684035
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C18H24N2O2S/c1-23-11-16(22)20-10-15(13-3-2-4-14(21)9-13)18-17(20)12-5-7-19(18)8-6-12/h2-4,9,12,15,17-18,21H,5-8,10-11H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: PHHTZZFSIHNODU-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(methylsulfanyl)ethanone
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(methylthio)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.455864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.59055334
• LogD (pH = 7.4): 1.130983
• Log P: 1.5069516
• 摩尔折射率: 93.7687 cm^3
• 极化性: 36.64013 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.89
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3