(2R,3S,6R)-3-(3-methoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 506334
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)Cc1nc(sc1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1csc(n1)C
• InChI: InChI=1S/C21H27N3OS/c1-14-22-17(13-26-14)11-24-12-19(16-4-3-5-18(10-16)25-2)21-20(24)15-6-8-23(21)9-7-15/h3-5,10,13,15,19-21H,6-9,11-12H2,1-2H3/t19-,20-,21-/m1/s1
• InChIKey: DRGKURWKOCKNJW-NJDAHSKKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3-methoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3-methoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6631211
• LogD (pH = 7.4): 1.0510453
• Log P: 2.557279
• 摩尔折射率: 105.2391 cm^3
• 极化性: 41.17323 Å^3
• 极化表面积: 28.6 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: 2.47
• LOG S: -3.0
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4