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

• ChemBase编号: 743569
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C1CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H22F2N2O/c20-14-7-13(8-15(21)9-14)16-10-23(19(24)12-1-2-12)17-11-3-5-22(6-4-11)18(16)17/h7-9,11-12,16-18H,1-6,10H2/t16-,17+,18+/m0/s1
• InChIKey: QWDCTQAXFKILAT-RCCFBDPRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-5-cyclopropanecarbonyl-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-5-cyclopropanecarbonyl-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-1-(cyclopropylcarbonyl)-3-(3,5-difluorophenyl)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): 0.7692145
• LogD (pH = 7.4): 2.2268515
• Log P: 2.4192424
• 摩尔折射率: 87.1396 cm^3
• 极化性: 33.445026 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.97
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 2