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

• ChemBase编号: 830871
• 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(Cc1sccc1)CC2)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccs1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H31N3O4S/c1-30-15-4-12-27-23(29)26(17-19-6-8-20(31-2)9-7-19)22(28)24(27)10-13-25(14-11-24)18-21-5-3-16-32-21/h3,5-9,16H,4,10-15,17-18H2,1-2H3
• InChIKey: LYXUSJRRSZUUQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(4-methoxyphenyl)methyl]-1-(3-methoxypropyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(4-methoxybenzyl)-1-(3-methoxypropyl)-8-(2-thienylmethyl)-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): -0.5708535
• LogD (pH = 7.4): 1.1280762
• Log P: 2.4692254
• 摩尔折射率: 124.8176 cm^3
• 极化性: 48.228493 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7