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

• ChemBase编号: 846425
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C19H26N2O2S/c1-23-16-6-4-3-5-14(16)15-11-21(17(22)12-24-2)18-13-7-9-20(10-8-13)19(15)18/h3-6,13,15,18-19H,7-12H2,1-2H3/t15-,18+,19+/m0/s1
• InChIKey: LTFNDUVZAWQBPM-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2-methoxyphenyl)-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-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(methylsulfanyl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(2-methoxyphenyl)-1-[(methylthio)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.81
• LOG S: -4.13

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.42724034
• LogD (pH = 7.4): 1.2936668
• Log P: 1.8099456
• 摩尔折射率: 98.251 cm^3
• 极化性: 38.553764 Å^3
• 极化表面积: 32.78 Å^2