1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 662800
• 分子式: C22H27N3O3S
• 平均质量: 413.53308
• 单一同位素质量: 413.17731274
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CC)Cc1cc(OC)ccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cscc1)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H27N3O3S/c1-3-25-21(27)24(15-17-5-4-6-19(13-17)28-2)20(26)22(25)8-10-23(11-9-22)14-18-7-12-29-16-18/h4-7,12-13,16H,3,8-11,14-15H2,1-2H3
• InChIKey: UOGHQJIOPCBJRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[(3-methoxyphenyl)methyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(3-methoxybenzyl)-8-(3-thienylmethyl)-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): -0.19705953
• LogD (pH = 7.4): 1.5537037
• Log P: 2.6806097
• 摩尔折射率: 113.8732 cm^3
• 极化性: 43.8404 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.5
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4