(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 540792
• 分子式: C19H19F2N3OS
• 平均质量: 375.4354664
• 单一同位素质量: 375.12168968
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1scnc1
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cncs1
• InChI: InChI=1S/C19H19F2N3OS/c20-14-3-1-2-12(16(14)21)13-9-24(19(25)15-8-22-10-26-15)17-11-4-6-23(7-5-11)18(13)17/h1-3,8,10-11,13,17-18H,4-7,9H2/t13-,17+,18+/m0/s1
• InChIKey: FTGPMFZNOFRXAD-MORSLUCNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2208501
• LogD (pH = 7.4): 2.2303402
• Log P: 2.2848527
• 摩尔折射率: 95.4034 cm^3
• 极化性: 35.894295 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -2.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2