5-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

• ChemBase编号: 447495
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(ncc(s1)CN1[C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C20H27N3OS/c1-22(2)20-21-12-19(25-20)13-23-16-6-7-17(23)11-15(10-16)14-4-8-18(24-3)9-5-14/h4-5,8-9,12,15-17H,6-7,10-11,13H2,1-3H3/t15-,16+,17-
• InChIKey: YKLDNVSKAXFMQS-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 5-{[(1R,3S,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 5-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90314734
• LogD (pH = 7.4): 2.4632728
• Log P: 4.137018
• 摩尔折射率: 103.6253 cm^3
• 极化性: 39.749622 Å^3
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.92
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 5