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

• ChemBase编号: 326422
• 分子式: C23H34N2OS
• 平均质量: 386.59386
• 单一同位素质量: 386.23918472
• SMILES: s1c(ccc1C#CCO)CN1CC2(CN(CC3CCCCC3)CCC2)CC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCC2(C1)CCCN(C2)CC1CCCCC1
• InChI: InChI=1S/C23H34N2OS/c26-15-4-8-21-9-10-22(27-21)17-25-14-12-23(19-25)11-5-13-24(18-23)16-20-6-2-1-3-7-20/h9-10,20,26H,1-3,5-7,11-19H2
• InChIKey: CIVKGHHNXDRWPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1268544
• LogD (pH = 7.4): 0.9269595
• Log P: 4.328523
• 摩尔折射率: 112.2491 cm^3
• 极化性: 44.357307 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 4.0
• LOG S: -3.99
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6