1-(2-methoxyethyl)-8-{[4-(methylsulfanyl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 355456
• 分子式: C26H34N4O3S
• 平均质量: 482.63816
• 单一同位素质量: 482.23516197
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(SC)cc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)SC)CCCc1cccnc1
• InChI: InChI=1S/C26H34N4O3S/c1-33-18-17-30-25(32)29(14-4-6-21-5-3-13-27-19-21)24(31)26(30)11-15-28(16-12-26)20-22-7-9-23(34-2)10-8-22/h3,5,7-10,13,19H,4,6,11-12,14-18,20H2,1-2H3
• InChIKey: BXEKWYMBEGXFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-{[4-(methylsulfanyl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-{[4-(methylsulfanyl)phenyl]methyl}-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[4-(methylthio)benzyl]-3-[3-(3-pyridinyl)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): -0.045235
• LogD (pH = 7.4): 1.8152181
• Log P: 2.7978303
• 摩尔折射率: 136.5571 cm^3
• 极化性: 52.864544 Å^3
• 极化表面积: 65.98 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: 2.64
• LOG S: -4.17
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8