(2R,3R,6R)-3-(2-methoxyphenyl)-5-(2-methylfuran-3-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 319697
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2c(occ2)C)[C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C22H26N2O3/c1-14-16(9-12-27-14)22(25)24-13-18(17-5-3-4-6-19(17)26-2)21-20(24)15-7-10-23(21)11-8-15/h3-6,9,12,15,18,20-21H,7-8,10-11,13H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: PJFTYRXMNVLSRV-CEWLAPEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.8862579
• Log P: 2.3903522
• 摩尔折射率: 104.1044 cm^3
• 极化性: 39.821033 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16977409

Provided by Chembridge

• Log P: 3.14
• LOG S: -4.55
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0