3-[2-(dimethylamino)ethyl]-1-ethyl-8-(furan-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 426139
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)CCN(C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-22-17(24)21(11-10-19(2)3)16(23)18(22)6-8-20(9-7-18)13-15-5-12-25-14-15/h5,12,14H,4,6-11,13H2,1-3H3
• InChIKey: MPBVVFOKEXNBCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(furan-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(furan-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-(3-furylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -5.028218
• LogD (pH = 7.4): -1.50691
• Log P: 0.49225605
• 摩尔折射率: 96.2241 cm^3
• 极化性: 37.00509 Å^3
• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: 0.1
• 极化表面积: 60.24 Å^2
• 可自由旋转的化学键: 4