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

• ChemBase编号: 486353
• 分子式: C21H23F2N3OS
• 平均质量: 403.4886264
• 单一同位素质量: 403.15298981
• SMILES: N1(C(=O)c2c(nc(s2)C)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C21H23F2N3OS/c1-11-20(28-12(2)24-11)21(27)26-10-15(14-4-3-5-16(22)17(14)23)19-18(26)13-6-8-25(19)9-7-13/h3-5,13,15,18-19H,6-10H2,1-2H3/t15-,18+,19+/m0/s1
• InChIKey: XFLXYQPOLUFEAP-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(dimethyl-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-(dimethyl-1,3-thiazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3R*,6R*)-3-(2,3-difluorophenyl)-5-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3189745
• LogD (pH = 7.4): 2.461037
• Log P: 2.5392876
• 摩尔折射率: 104.4356 cm^3
• 极化性: 39.389774 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: 2.32
• LOG S: -4.12
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2