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

• ChemBase编号: 317462
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: N1(C(=O)c2c(cco2)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)c1occc1C
• InChI: InChI=1S/C22H26N2O3/c1-14-9-12-27-21(14)22(25)24-13-17(16-5-3-4-6-18(16)26-2)20-19(24)15-7-10-23(20)11-8-15/h3-6,9,12,15,17,19-20H,7-8,10-11,13H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: DEDSMFIWSGBXHL-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2-methoxyphenyl)-5-(3-methylfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2-methoxyphenyl)-5-(3-methylfuran-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2-methoxyphenyl)-1-(3-methyl-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): 0.48366633
• LogD (pH = 7.4): 2.1763594
• Log P: 2.6242135
• 摩尔折射率: 103.8734 cm^3
• 极化性: 39.821865 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.7
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 3