3-(5-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 519387
• 分子式: C18H26N2OS
• 平均质量: 318.47684
• 单一同位素质量: 318.17658446
• SMILES: c1(scc(C#CCO)c1)CN1CCC2(CCC1)CCNCC2
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H26N2OS/c21-12-1-3-16-13-17(22-15-16)14-20-10-2-4-18(7-11-20)5-8-19-9-6-18/h13,15,19,21H,2,4-12,14H2
• InChIKey: LXCJPTDMWHGADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{3,9-diazaspiro[5.6]dodecan-9-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-[5-(3,9-diazaspiro[5.6]dodec-9-ylmethyl)-3-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091583
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.3567734
• LogD (pH = 7.4): -2.6543305
• Log P: 2.276075
• 摩尔折射率: 90.9353 cm^3
• 极化性: 35.8628 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.67
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4