(2R,3R,6R)-3-(4-fluorophenyl)-5-[5-(methoxymethyl)furan-2-carbonyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 552609
• 分子式: C22H25FN2O3
• 平均质量: 384.4439032
• 单一同位素质量: 384.18492089
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O3/c1-27-13-17-6-7-19(28-17)22(26)25-12-18(14-2-4-16(23)5-3-14)21-20(25)15-8-10-24(21)11-9-15/h2-7,15,18,20-21H,8-13H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: QJVIXMOVRAQZQF-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-fluorophenyl)-5-[5-(methoxymethyl)furan-2-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-fluorophenyl)-5-[5-(methoxymethyl)furan-2-carbonyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[5-(methoxymethyl)-2-furoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.017124845
• LogD (pH = 7.4): 1.7249504
• Log P: 2.206943
• 摩尔折射率: 104.03 cm^3
• 极化性: 39.59787 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.33
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4