3-[2-(dimethylamino)ethyl]-1-ethyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 543175
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)CO)CC2)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(o1)CO)CCN(C)C
• InChI: InChI=1S/C19H30N4O4/c1-4-23-18(26)22(12-11-20(2)3)17(25)19(23)7-9-21(10-8-19)13-15-5-6-16(14-24)27-15/h5-6,24H,4,7-14H2,1-3H3
• InChIKey: RHRHUYFBKAFLMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-{[5-(hydroxymethyl)furan-2-yl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-{[5-(hydroxymethyl)-2-furyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.726015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.909535
• LogD (pH = 7.4): -2.3893354
• Log P: -0.43509147
• 摩尔折射率: 102.795 cm^3
• 极化性: 39.48351 Å^3
• 极化表面积: 80.47 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: 6
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.31
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5