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

• ChemBase编号: 675697
• 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)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H24F2N2OS/c1-25-10-7-16(24)23-11-14(13-3-2-4-15(20)17(13)21)19-18(23)12-5-8-22(19)9-6-12/h2-4,12,14,18-19H,5-11H2,1H3/t14-,18-,19-/m1/s1
• InChIKey: IVNHSJGQEAGHPG-NIKGAXFTSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3S,6R)-3-(2,3-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-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(methylsulfanyl)propan-1-one
• 别名: (3S*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[3-(methylthio)propanoyl]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): 1.0406268
• LogD (pH = 7.4): 2.5026114
• Log P: 2.6975894
• 摩尔折射率: 96.8216 cm^3
• 极化性: 37.223915 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: 3.12
• LOG S: -4.54
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4