3-[2-(dimethylamino)ethyl]-1-ethyl-8-[4-(4-methoxyphenyl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 544713
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1ccc(cc1)OC)C)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1ccc(cc1)OC)C)CCN(C)C
• InChI: InChI=1S/C24H38N4O3/c1-6-28-23(30)27(18-17-25(3)4)22(29)24(28)13-15-26(16-14-24)19(2)7-8-20-9-11-21(31-5)12-10-20/h9-12,19H,6-8,13-18H2,1-5H3
• InChIKey: JVJYJIDCTUJAST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[4-(4-methoxyphenyl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[4-(4-methoxyphenyl)butan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[3-(4-methoxyphenyl)-1-methylpropyl]-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): -3.9330003
• LogD (pH = 7.4): -0.89523154
• Log P: 2.344144
• 摩尔折射率: 123.9487 cm^3
• 极化性: 48.088173 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.17
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6