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

• ChemBase编号: 323134
• 分子式: C14H22ClN3OS
• 平均质量: 315.86198
• 单一同位素质量: 315.11721102
• SMILES: n1c(sc(c1Cl)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)OC)N(C)C
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C14H22ClN3OS/c1-17(2)14-16-13(15)11(20-14)8-18-6-9-4-5-10(7-18)12(9)19-3/h9-10,12H,4-8H2,1-3H3/t9-,10+,12+
• InChIKey: WFLUMRPDQDNFOQ-IAZYJMLFSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-5-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• IUPAC传统名: 4-chloro-5-{[(1R,5S,8S)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}-N,N-dimethyl-1,3-thiazol-2-amine
• 别名: 4-chloro-5-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-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): 0.465053
• LogD (pH = 7.4): 2.2040184
• Log P: 2.7784977
• 摩尔折射率: 84.8673 cm^3
• 极化性: 32.24105 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: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -1.59
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 4