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

• ChemBase编号: 492049
• 分子式: C18H22F2N2OS
• 平均质量: 352.4418864
• 单一同位素质量: 352.14209077
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2OS/c1-24-10-16(23)22-9-15(12-6-13(19)8-14(20)7-12)18-17(22)11-2-4-21(18)5-3-11/h6-8,11,15,17-18H,2-5,9-10H2,1H3/t15-,17+,18+/m0/s1
• InChIKey: NFKKGVYHDGDDAA-CGTJXYLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.79325795
• LogD (pH = 7.4): 2.1216102
• Log P: 2.2530208
• 摩尔折射率: 92.2206 cm^3
• 极化性: 35.396835 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.36
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3