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

• ChemBase编号: 536694
• 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(Cc1sc(cc1)C)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(s1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H31N3O4S/c1-18-7-8-21(32-18)17-25-11-9-24(10-12-25)22(28)26(23(29)27(24)13-14-30-2)16-19-5-4-6-20(15-19)31-3/h4-8,15H,9-14,16-17H2,1-3H3
• InChIKey: PTMWVKKTLJUJLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.114545986
• LogD (pH = 7.4): 1.505823
• Log P: 3.0551267
• 摩尔折射率: 125.0085 cm^3
• 极化性: 48.14987 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: 2.89
• LOG S: -3.48
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6