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

• ChemBase编号: 344270
• 分子式: C19H24F2N2OS
• 平均质量: 366.4684664
• 单一同位素质量: 366.15774084
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H24F2N2OS/c1-25-7-4-17(24)23-11-16(13-8-14(20)10-15(21)9-13)19-18(23)12-2-5-22(19)6-3-12/h8-10,12,16,18-19H,2-7,11H2,1H3/t16-,18-,19-/m1/s1
• InChIKey: PABARIBKVYTWBJ-BHIYHBOVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(methylsulfanyl)propan-1-one
• 别名: (2R*,3S*,6R*)-3-(3,5-difluorophenyl)-5-[3-(methylthio)propanoyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0132095
• LogD (pH = 7.4): 2.4921153
• Log P: 2.6975894
• 摩尔折射率: 96.8216 cm^3
• 极化性: 37.22613 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.65
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4