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

• ChemBase编号: 664444
• 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)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1sc(cc1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C22H26N2O2S/c1-14-6-7-19(27-14)22(25)24-13-18(16-4-3-5-17(12-16)26-2)21-20(24)15-8-10-23(21)11-9-15/h3-7,12,15,18,20-21H,8-11,13H2,1-2H3/t18-,20-,21-/m1/s1
• InChIKey: QZCWLPCRXJAJNY-HMXCVIKNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(5-methylthiophene-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(5-methylthiophene-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-[(5-methyl-2-thienyl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5068614
• LogD (pH = 7.4): 3.186775
• Log P: 3.6092875
• 摩尔折射率: 108.3875 cm^3
• 极化性: 41.613884 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