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

• ChemBase编号: 707156
• 分子式: C20H22F2N2O
• 平均质量: 344.3982864
• 单一同位素质量: 344.17001977
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1occc1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccco1
• InChI: InChI=1S/C20H22F2N2O/c21-17-5-1-4-15(18(17)22)16-12-24(11-14-3-2-10-25-14)19-13-6-8-23(9-7-13)20(16)19/h1-5,10,13,16,19-20H,6-9,11-12H2/t16-,19+,20+/m0/s1
• InChIKey: ORUOHLQHBZSJAW-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(2-furylmethyl)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): 0.111586966
• LogD (pH = 7.4): 1.8195632
• Log P: 3.1972716
• 摩尔折射率: 92.4727 cm^3
• 极化性: 35.319565 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.14
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 3