2-[2-(dimethylamino)ethyl]-8-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 667186
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1scc(C#CCO)c1)CCC2)CCN(C)C
• Canonical SMILES: OCC#Cc1csc(c1)CN1CCCC2(C1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C21H31N3O2S/c1-22(2)10-11-24-17-21(8-6-20(24)26)7-4-9-23(16-21)14-19-13-18(15-27-19)5-3-12-25/h13,15,25H,4,6-12,14,16-17H2,1-2H3
• InChIKey: BPEPWJGJOGWGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-8-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-8-{[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-8-{[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 14.091497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2496657
• LogD (pH = 7.4): -0.77450824
• Log P: 1.5931135
• 摩尔折射率: 108.9656 cm^3
• 极化性: 42.599888 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.59
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 7