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

• ChemBase编号: 590753
• 分子式: C19H23F3N2O
• 平均质量: 352.3939296
• 单一同位素质量: 352.17624803
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCC(F)(F)F
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C19H23F3N2O/c20-19(21,22)9-6-16(25)24-12-15(13-4-2-1-3-5-13)18-17(24)14-7-10-23(18)11-8-14/h1-5,14-15,17-18H,6-12H2/t15-,17+,18+/m0/s1
• InChIKey: KSTQHSLWXBADGM-CGTJXYLNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.13918117
• LogD (pH = 7.4): 1.6206354
• Log P: 2.6893082
• 摩尔折射率: 89.3188 cm^3
• 极化性: 34.007343 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.7
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4