[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine

• ChemBase编号: 372459
• 分子式: C17H29N3S
• 平均质量: 307.49726
• 单一同位素质量: 307.20821894
• SMILES: n1c(c(sc1)CCN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C)C
• Canonical SMILES: CN(C[C@@H]1CCCN2[C@@H]1CCCC2)CCc1scnc1C
• InChI: InChI=1S/C17H29N3S/c1-14-17(21-13-18-14)8-11-19(2)12-15-6-5-10-20-9-4-3-7-16(15)20/h13,15-16H,3-12H2,1-2H3/t15-,16+/m0/s1
• InChIKey: CGNSMTOFBISCQN-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl)[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amine
• 别名: N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.8351488
• LogD (pH = 7.4): -0.1803808
• Log P: 2.565003
• 摩尔折射率: 91.0326 cm^3
• 极化性: 35.315037 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: 2.83
• LOG S: -2.85
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5