{2-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-1,3-thiazol-4-yl}methanol

• ChemBase编号: 490050
• 分子式: C19H21F2N3OS
• 平均质量: 377.4513464
• 单一同位素质量: 377.13733975
• SMILES: N1(c2nc(cs2)CO)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: OCc1csc(n1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H21F2N3OS/c20-13-5-12(6-14(21)7-13)16-8-24(19-22-15(9-25)10-26-19)17-11-1-3-23(4-2-11)18(16)17/h5-7,10-11,16-18,25H,1-4,8-9H2/t16-,17-,18-/m1/s1
• InChIKey: NCXIZWJAMALGGE-KZNAEPCWSA-N

名称和登记号

名称

• IUPAC标准名: {2-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazol-4-yl}methanol
• IUPAC传统名: {2-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-1,3-thiazol-4-yl}methanol
• 别名: {2-[(3S*,3aR*,7aR*)-3-(3,5-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-1,3-thiazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.988532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.016087
• LogD (pH = 7.4): 2.6331995
• Log P: 2.960837
• 摩尔折射率: 96.9431 cm^3
• 极化性: 36.54172 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.46
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3