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

• ChemBase编号: 448926
• 分子式: C25H37N3O3S
• 平均质量: 459.64458
• 单一同位素质量: 459.25556306
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCC(C)C
• InChI: InChI=1S/C25H37N3O3S/c1-19(2)7-12-28-24(30)27(18-20-5-4-6-22(17-20)31-3)23(29)25(28)10-13-26(14-11-25)21-8-15-32-16-9-21/h4-6,17,19,21H,7-16,18H2,1-3H3
• InChIKey: YUOORVXAYNFIBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[(3-methoxyphenyl)methyl]-1-(3-methylbutyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(3-methylbutyl)-8-(tetrahydro-2H-thiopyran-4-yl)-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): -0.121685974
• LogD (pH = 7.4): 1.0993698
• Log P: 3.2824652
• 摩尔折射率: 130.2815 cm^3
• 极化性: 50.810295 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.13
• LOG S: -4.91
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5