3-[2-(dimethylamino)ethyl]-8-(2,6-dimethylhept-5-en-1-yl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 316062
• 分子式: C25H46N4O2
• 平均质量: 434.65834
• 单一同位素质量: 434.36207673
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(CCC=C(C)C)C)CCC(C)C)CCN(C)C
• Canonical SMILES: CC(CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CCN(C)C)CCC=C(C)C
• InChI: InChI=1S/C25H46N4O2/c1-20(2)9-8-10-22(5)19-27-15-12-25(13-16-27)23(30)28(18-17-26(6)7)24(31)29(25)14-11-21(3)4/h9,21-22H,8,10-19H2,1-7H3
• InChIKey: INOTVUSSZRKMHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(2,6-dimethylhept-5-en-1-yl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(2,6-dimethylhept-5-en-1-yl)-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(2,6-dimethyl-5-hepten-1-yl)-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): -2.5431287
• LogD (pH = 7.4): 0.2859682
• Log P: 3.785665
• 摩尔折射率: 130.3185 cm^3
• 极化性: 50.54875 Å^3
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.95
• LOG S: -3.87
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 9