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

• ChemBase编号: 345853
• 分子式: C24H30N2OS
• 平均质量: 394.5728
• 单一同位素质量: 394.20788459
• SMILES: N1(CC2(CN(CCc3ccccc3)CCC2)CC1)Cc1scc(C#CCO)c1
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCC2(C1)CCCN(C2)CCc1ccccc1
• InChI: InChI=1S/C24H30N2OS/c27-15-4-8-22-16-23(28-18-22)17-26-14-11-24(20-26)10-5-12-25(19-24)13-9-21-6-2-1-3-7-21/h1-3,6-7,16,18,27H,5,9-15,17,19-20H2
• InChIKey: LAJMKEIEYIBNKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3205811
• LogD (pH = 7.4): 1.3028233
• Log P: 4.094935
• 摩尔折射率: 116.0876 cm^3
• 极化性: 45.39436 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.2
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7