(2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 651740
• 分子式: C19H22F2N4S
• 平均质量: 376.4665864
• 单一同位素质量: 376.15332416
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1nnc(s1)C)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Cc1nnc(s1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H22F2N4S/c1-11-22-23-16(26-11)10-25-9-14(13-3-2-4-15(20)17(13)21)19-18(25)12-5-7-24(19)8-6-12/h2-4,12,14,18-19H,5-10H2,1H3/t14-,18+,19+/m0/s1
• InChIKey: HLGPJUXLIPPRCM-GDIGMMSISA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.012217966
• LogD (pH = 7.4): 1.6772377
• Log P: 2.108302
• 摩尔折射率: 99.1807 cm^3
• 极化性: 37.18398 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.96
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3