(2R,3R,6R)-3-(4-methoxyphenyl)-5-(5-methylthiophene-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 640831
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1sc(cc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C22H26N2O2S/c1-14-3-8-19(27-14)22(25)24-13-18(15-4-6-17(26-2)7-5-15)21-20(24)16-9-11-23(21)12-10-16/h3-8,16,18,20-21H,9-13H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: XOJJXIFPIMYYJI-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(5-methylthiophene-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(4-methoxyphenyl)-5-(5-methylthiophene-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-[(5-methyl-2-thienyl)carbonyl]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): 1.3409392
• LogD (pH = 7.4): 3.069672
• Log P: 3.6092875
• 摩尔折射率: 108.3875 cm^3
• 极化性: 41.61386 Å^3
• 极化表面积: 32.78 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: 3.66
• LOG S: -5.11
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3