[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl][2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase编号: 709300
• 分子式: C14H25N5S
• 平均质量: 295.4468
• 单一同位素质量: 295.18306683
• SMILES: n1c([nH]nc1)SCCNC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: C(CSc1ncn[nH]1)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C14H25N5S/c1-2-7-19-8-3-4-12(13(19)5-1)10-15-6-9-20-14-16-11-17-18-14/h11-13,15H,1-10H2,(H,16,17,18)/t12-,13+/m0/s1
• InChIKey: XTFAMOFCJZSXIC-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1319695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6627474
• LogD (pH = 7.4): -0.829134
• Log P: -0.059319746
• 摩尔折射率: 86.0618 cm^3
• 极化性: 33.01699 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -1.74
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6