3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 315468
• 分子式: C26H42N4O5
• 平均质量: 490.63548
• 单一同位素质量: 490.31552046
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cc(c(c(c1)OC)OC)OC)CC2)CCC(C)C)CCN(C)C
• Canonical SMILES: COc1cc(CN2CCC3(CC2)N(CCC(C)C)C(=O)N(C3=O)CCN(C)C)cc(c1OC)OC
• InChI: InChI=1S/C26H42N4O5/c1-19(2)8-11-30-25(32)29(15-14-27(3)4)24(31)26(30)9-12-28(13-10-26)18-20-16-21(33-5)23(35-7)22(17-20)34-6/h16-17,19H,8-15,18H2,1-7H3
• InChIKey: MBSKCFHMUUBJJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-[(3,4,5-trimethoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-1-(3-methylbutyl)-8-(3,4,5-trimethoxybenzyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -3.2061286
• LogD (pH = 7.4): 0.30259395
• Log P: 2.133107
• 摩尔折射率: 136.7739 cm^3
• 极化性: 53.214607 Å^3
• 极化表面积: 74.79 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: 7
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.27
• 极化表面积: 74.79 Å^2
• 可自由旋转的化学键: 6