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

• ChemBase编号: 357509
• 分子式: C22H33N3O4S
• 平均质量: 435.58012
• 单一同位素质量: 435.21917755
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCCSC)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCCSC)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H33N3O4S/c1-28-14-13-25-21(27)24(17-18-6-4-7-19(16-18)29-2)20(26)22(25)8-11-23(12-9-22)10-5-15-30-3/h4,6-7,16H,5,8-15,17H2,1-3H3
• InChIKey: FRTCHRKJESQSRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[3-(methylsulfanyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[3-(methylsulfanyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-[3-(methylthio)propyl]-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): -1.5367197
• LogD (pH = 7.4): -0.09275838
• Log P: 1.7801477
• 摩尔折射率: 120.287 cm^3
• 极化性: 46.718433 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.98
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 7