[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}amine

• ChemBase编号: 515654
• 分子式: C19H28N4S
• 平均质量: 344.51742
• 单一同位素质量: 344.20346792
• SMILES: c1(n[nH]c(c1)CN(C[C@H]1[C@@H]2N(CCC1)CCCC2)C)c1sccc1
• Canonical SMILES: CN(Cc1[nH]nc(c1)c1cccs1)C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C19H28N4S/c1-22(13-15-6-4-10-23-9-3-2-7-18(15)23)14-16-12-17(21-20-16)19-8-5-11-24-19/h5,8,11-12,15,18H,2-4,6-7,9-10,13-14H2,1H3,(H,20,21)/t15-,18+/m0/s1
• InChIKey: ZQJSULCYULMYOQ-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}amine
• IUPAC传统名: [(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl](methyl){[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}amine
• 别名: N-methyl-1-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 12.708904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9837133
• LogD (pH = 7.4): 0.95800763
• Log P: 3.3881483
• 摩尔折射率: 101.8022 cm^3
• 极化性: 40.467834 Å^3
• 极化表面积: 35.16 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: 1
• Log P: 3.83
• LOG S: -3.98
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5