3-(5-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 660153
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: c1(n(C[C@H]2[C@@H]3N(CCC2)CCCC3)ccn1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1csc(c1)c1nccn1C[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C20H25N3OS/c24-12-4-5-16-13-19(25-15-16)20-21-8-11-23(20)14-17-6-3-10-22-9-2-1-7-18(17)22/h8,11,13,15,17-18,24H,1-3,6-7,9-10,12,14H2/t17-,18+/m0/s1
• InChIKey: PLJFOXYBVXBWHM-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-1H-imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]imidazol-2-yl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-(5-{1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-1H-imidazol-2-yl}-3-thienyl)prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.088617
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.60831213
• LogD (pH = 7.4): 0.42174459
• Log P: 3.0259612
• 摩尔折射率: 110.3313 cm^3
• 极化性: 39.512787 Å^3
• 极化表面积: 41.29 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: 3.02
• LOG S: -3.36
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5