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

• ChemBase编号: 627023
• 分子式: C23H38N4O4
• 平均质量: 434.57222
• 单一同位素质量: 434.28930572
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc(cc1)COC)CC2)CCC(C)C)CCN(C)C
• Canonical SMILES: COCc1ccc(o1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CCN(C)C
• InChI: InChI=1S/C23H38N4O4/c1-18(2)8-11-27-22(29)26(15-14-24(3)4)21(28)23(27)9-12-25(13-10-23)16-19-6-7-20(31-19)17-30-5/h6-7,18H,8-17H2,1-5H3
• InChIKey: AYAPWQBTYRRIII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.01199
• LogD (pH = 7.4): -0.49180275
• Log P: 1.4621452
• 摩尔折射率: 121.2198 cm^3
• 极化性: 46.897438 Å^3
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.37
• LOG S: -1.64
• 极化表面积: 69.47 Å^2
• 可自由旋转的化学键: 7