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

• ChemBase编号: 609368
• 分子式: C20H28N2O2S
• 平均质量: 360.51352
• 单一同位素质量: 360.18714915
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CSCCC
• Canonical SMILES: CCCSCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H28N2O2S/c1-2-10-25-13-18(24)22-12-17(15-4-3-5-16(23)11-15)20-19(22)14-6-8-21(20)9-7-14/h3-5,11,14,17,19-20,23H,2,6-10,12-13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: XWYWZNRXIZWHDS-DFQSSKMNSA-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-(propylsulfanyl)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-(propylsulfanyl)ethanone
• 别名: 3-{(3R*,3aR*,7aR*)-1-[(propylthio)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.455825
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18667004
• LogD (pH = 7.4): 1.9077878
• Log P: 2.282604
• 摩尔折射率: 103.0905 cm^3
• 极化性: 40.324757 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.0
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5