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

• ChemBase编号: 794138
• 分子式: C21H40N4O2
• 平均质量: 380.5679
• 单一同位素质量: 380.31512654
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)CCN(C)C)C
• InChI: InChI=1S/C21H40N4O2/c1-17(2)8-11-25-19(27)24(15-14-22(6)7)18(26)21(25)9-12-23(13-10-21)16-20(3,4)5/h17H,8-16H2,1-7H3
• InChIKey: VRPXZQNXEUFAJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(2,2-dimethylpropyl)-1-(3-methylbutyl)-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): -3.7415395
• LogD (pH = 7.4): -0.6207532
• Log P: 2.5039515
• 摩尔折射率: 110.914 cm^3
• 极化性: 43.41885 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -1.98
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 6