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

• ChemBase编号: 519790
• 分子式: C24H31N3O4S
• 平均质量: 457.58564
• 单一同位素质量: 457.20352749
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1sccc1C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H31N3O4S/c1-18-7-14-32-21(18)17-25-10-8-24(9-11-25)22(28)26(23(29)27(24)12-13-30-2)16-19-5-4-6-20(15-19)31-3/h4-7,14-15H,8-13,16-17H2,1-3H3
• InChIKey: YNDKVHOGNPORNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(3-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(3-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-[(3-methyl-2-thienyl)methyl]-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): -0.32598802
• LogD (pH = 7.4): 1.2172221
• Log P: 2.922687
• 摩尔折射率: 124.9934 cm^3
• 极化性: 48.14642 Å^3
• 极化表面积: 62.32 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.24
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6