3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-[(5-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 454193
• 分子式: C26H35N3O3S
• 平均质量: 469.6394
• 单一同位素质量: 469.239913
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)C)CC2)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(s1)C)CCC(C)C
• InChI: InChI=1S/C26H35N3O3S/c1-19(2)10-13-29-25(31)28(17-21-6-5-7-22(16-21)32-4)24(30)26(29)11-14-27(15-12-26)18-23-9-8-20(3)33-23/h5-9,16,19H,10-15,17-18H2,1-4H3
• InChIKey: PHPGZCWCMCRZCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-[(5-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-[(5-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(3-methylbutyl)-8-[(5-methyl-2-thienyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.543347
• LogD (pH = 7.4): 3.1637156
• Log P: 4.7130203
• 摩尔折射率: 132.3872 cm^3
• 极化性: 51.118973 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
• 质子受体: 4

Provided by Chembridge

• 质子供体: 0
• Log P: 4.64
• LOG S: -5.3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4