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

• ChemBase编号: 329616
• 分子式: C26H42N4O3
• 平均质量: 458.63668
• 单一同位素质量: 458.32569122
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(CC)CC)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: CCC(CN1CCC2(CC1)N(CCc1ccc(cc1)OC)C(=O)N(C2=O)CCN(C)C)CC
• InChI: InChI=1S/C26H42N4O3/c1-6-21(7-2)20-28-16-13-26(14-17-28)24(31)29(19-18-27(3)4)25(32)30(26)15-12-22-8-10-23(33-5)11-9-22/h8-11,21H,6-7,12-20H2,1-5H3
• InChIKey: BIMMMSCKTMKJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-8-(2-ethylbutyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-8-(2-ethylbutyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(2-ethylbutyl)-1-[2-(4-methoxyphenyl)ethyl]-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): -3.0872803
• LogD (pH = 7.4): -0.37492895
• Log P: 3.259633
• 摩尔折射率: 133.1265 cm^3
• 极化性: 51.84732 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -2.54
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 7