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

• ChemBase编号: 561808
• 分子式: C26H34N4O4
• 平均质量: 466.57256
• 单一同位素质量: 466.25800559
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)OC)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)OC)CCCc1cccnc1
• InChI: InChI=1S/C26H34N4O4/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: IVAMDCCJLIUUKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(4-methoxybenzyl)-1-(2-methoxyethyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.933026
• LogD (pH = 7.4): 0.91381073
• Log P: 2.011942
• 摩尔折射率: 130.2614 cm^3
• 极化性: 50.50389 Å^3
• 极化表面积: 75.21 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.15
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8