1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-4,4,4-trifluorobutan-1-one

• ChemBase编号: 373619
• 分子式: C19H21F5N2O
• 平均质量: 388.374856
• 单一同位素质量: 388.1574044
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)CCC(F)(F)F
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C19H21F5N2O/c20-13-7-12(8-14(21)9-13)15-10-26(16(27)1-4-19(22,23)24)17-11-2-5-25(6-3-11)18(15)17/h7-9,11,15,17-18H,1-6,10H2/t15-,17+,18+/m0/s1
• InChIKey: STUCQPASOLXAOK-CGTJXYLNSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-4,4,4-trifluorobutan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-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): 1.2903321
• LogD (pH = 7.4): 2.769238
• Log P: 2.9747121
• 摩尔折射率: 89.7516 cm^3
• 极化性: 33.609863 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: 3.57
• LOG S: -5.08
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4