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

• ChemBase编号: 342833
• 分子式: C24H37N3O3
• 平均质量: 415.56888
• 单一同位素质量: 415.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: CCC(N1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C24H37N3O3/c1-6-19(4)25-14-11-24(12-15-25)22(28)26(23(29)27(24)13-10-18(2)3)17-20-8-7-9-21(16-20)30-5/h7-9,16,18-19H,6,10-15,17H2,1-5H3
• InChIKey: RZQMDXHMVQIGTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(butan-2-yl)-3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-sec-butyl-3-(3-methoxybenzyl)-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): 0.35587186
• LogD (pH = 7.4): 1.6846083
• Log P: 3.7257104
• 摩尔折射率: 119.5198 cm^3
• 极化性: 46.634636 Å^3
• 极化表面积: 53.09 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: 4.08
• LOG S: -3.84
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5