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

• ChemBase编号: 352054
• 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(CC)C)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: CCC(N1CCC2(CC1)N(CCc1ccc(cc1)OC)C(=O)N(C2=O)CCN(C)C)C
• InChI: InChI=1S/C24H38N4O3/c1-6-19(2)26-15-12-24(13-16-26)22(29)27(18-17-25(3)4)23(30)28(24)14-11-20-7-9-21(31-5)10-8-20/h7-10,19H,6,11-18H2,1-5H3
• InChIKey: ZEBQXZBDJDWQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-[2-(dimethylamino)ethyl]-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): -3.8415449
• LogD (pH = 7.4): -0.7655913
• Log P: 2.422098
• 摩尔折射率: 123.8717 cm^3
• 极化性: 48.164005 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: 3.03
• LOG S: -1.6
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 6