(1R,5S,8R)-N,N-dimethyl-3-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 495079
• 分子式: C13H21N3S
• 平均质量: 251.39094
• 单一同位素质量: 251.14561869
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1ncsc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1ncsc1)C
• InChI: InChI=1S/C13H21N3S/c1-15(2)13-10-3-4-11(13)6-16(5-10)7-12-8-17-9-14-12/h8-11,13H,3-7H2,1-2H3/t10-,11+,13+
• InChIKey: RWCAMPUTJDIBQY-PJXYFTJBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-N,N-dimethyl-3-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-N,N-dimethyl-3-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-N,N-dimethyl-3-(1,3-thiazol-4-ylmethyl)-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7925084
• LogD (pH = 7.4): -1.747572
• Log P: 1.1766346
• 摩尔折射率: 71.7686 cm^3
• 极化性: 28.108223 Å^3
• 极化表面积: 19.37 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: 0.73
• LOG S: -0.65
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3