4,4,4-trifluoro-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one

• ChemBase编号: 529295
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCC(F)(F)F
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)7-4-16(26)24-11-15(13-2-1-3-14(25)10-13)18-17(24)12-5-8-23(18)9-6-12/h1-3,10,12,15,17-18,25H,4-9,11H2/t15-,17+,18+/m0/s1
• InChIKey: DEFCDVYYQBWXDY-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butan-1-one
• 别名: 3-[(3R*,3aR*,7aR*)-1-(4,4,4-trifluorobutanoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.465014
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.14053635
• LogD (pH = 7.4): 1.6254646
• Log P: 2.2053862
• 摩尔折射率: 91.2997 cm^3
• 极化性: 34.67198 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.6
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4