[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine

• ChemBase编号: 540344
• 分子式: C18H31N3S
• 平均质量: 321.52384
• 单一同位素质量: 321.22386901
• SMILES: n1c(scc1CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C)C(C)C
• Canonical SMILES: CN(Cc1csc(n1)C(C)C)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H31N3S/c1-14(2)18-19-16(13-22-18)12-20(3)11-15-7-6-10-21-9-5-4-8-17(15)21/h13-15,17H,4-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: ZHXIVZPRFHCPMH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][(2-isopropyl-1,3-thiazol-4-yl)methyl]methylamine
• 别名: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-methyl-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1277705
• LogD (pH = 7.4): 1.4038383
• Log P: 3.4605908
• 摩尔折射率: 94.9115 cm^3
• 极化性: 37.24013 Å^3
• 极化表面积: 19.37 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: 3.17
• LOG S: -3.24
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5