(2R,3R,6R)-3-(3,5-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 715429
• 分子式: C19H25F2N3O
• 平均质量: 349.4181064
• 单一同位素质量: 349.19656888
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H25F2N3O/c1-2-5-22-19(25)24-11-16(13-8-14(20)10-15(21)9-13)18-17(24)12-3-6-23(18)7-4-12/h8-10,12,16-18H,2-7,11H2,1H3,(H,22,25)/t16-,17+,18+/m0/s1
• InChIKey: FFOQHXJAFORERU-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-N-propyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-N-propylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.080887
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.75105685
• LogD (pH = 7.4): 2.2135959
• Log P: 2.408907
• 摩尔折射率: 92.5864 cm^3
• 极化性: 35.31461 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.75
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3