1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one

• ChemBase编号: 557012
• 分子式: C23H26F3N3O2
• 平均质量: 433.4666496
• 单一同位素质量: 433.19771175
• SMILES: N1([C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)C(=O)CCc1nnc(o1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H26F3N3O2/c24-23(25,26)18-3-1-2-14(9-18)12-21-28-27-20(31-21)4-5-22(30)29-13-17-7-15-6-16(8-17)11-19(29)10-15/h1-3,9,15-17,19H,4-8,10-13H2/t15-,16+,17+,19-
• InChIKey: PSTMEUKIGHGEMJ-DQMAVYJBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• IUPAC传统名: 1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propan-1-one
• 别名: (1R*,3s,6r,8S*)-4-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)-4-azatricyclo[4.3.1.1~3,8~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1792974
• LogD (pH = 7.4): 3.1792984
• Log P: 3.1792984
• 摩尔折射率: 110.1187 cm^3
• 极化性: 40.85458 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -4.31
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5