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

• ChemBase编号: 791457
• 分子式: C24H30N2OS
• 平均质量: 394.5728
• 单一同位素质量: 394.20788459
• SMILES: s1c(ccc1C#CCO)CN1CC2(CN(Cc3cc(ccc3)C)CCC2)CC1
• Canonical SMILES: OCC#Cc1ccc(s1)CN1CCC2(C1)CCCN(C2)Cc1cccc(c1)C
• InChI: InChI=1S/C24H30N2OS/c1-20-5-2-6-21(15-20)16-25-12-4-10-24(18-25)11-13-26(19-24)17-23-9-8-22(28-23)7-3-14-27/h2,5-6,8-9,15,27H,4,10-14,16-19H2,1H3
• InChIKey: IGIVQZXMSYJRMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.82872754
• LogD (pH = 7.4): 1.8590255
• Log P: 4.4521346
• 摩尔折射率: 116.1579 cm^3
• 极化性: 45.401684 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: 3.77
• LOG S: -4.12
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 6