3-(5-{2,7-diazaspiro[4.5]decan-2-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol

• ChemBase编号: 467628
• 分子式: C16H22N2OS
• 平均质量: 290.42368
• 单一同位素质量: 290.14528433
• SMILES: N1(Cc2scc(C#CCO)c2)CC2(CC1)CNCCC2
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC2(C1)CCCNC2
• InChI: InChI=1S/C16H22N2OS/c19-8-1-3-14-9-15(20-11-14)10-18-7-5-16(13-18)4-2-6-17-12-16/h9,11,17,19H,2,4-8,10,12-13H2
• InChIKey: KAVCRGMDALGVIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{2,7-diazaspiro[4.5]decan-2-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• IUPAC传统名: 3-(5-{2,7-diazaspiro[4.5]decan-2-ylmethyl}thiophen-3-yl)prop-2-yn-1-ol
• 别名: 3-[5-(2,7-diazaspiro[4.5]dec-2-ylmethyl)-3-thienyl]prop-2-yn-1-ol

理论计算性质

JChem

• Acid pKa: 14.091576
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.7025971
• LogD (pH = 7.4): -1.5445957
• Log P: 1.6987525
• 摩尔折射率: 81.4253 cm^3
• 极化性: 32.178772 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: 1.87
• LOG S: -1.91
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4