8-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 519970
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1scc(C#CCO)c1)CCC2)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCC2(CC1)CN(C(=O)O2)C
• InChI: InChI=1S/C17H22N2O3S/c1-18-13-17(22-16(18)21)5-3-7-19(8-6-17)11-15-10-14(12-23-15)4-2-9-20/h10,12,20H,3,5-9,11,13H2,1H3
• InChIKey: OESSGWCRYLYZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-3-methyl-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 14.091496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4380188
• LogD (pH = 7.4): 0.22127783
• Log P: 1.6766162
• 摩尔折射率: 87.8495 cm^3
• 极化性: 34.433678 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.06
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4