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

• ChemBase编号: 862867
• 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)Cc1cc(OC)ccc1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OC)CCCc1cccnc1
• InChI: InChI=1S/C26H34N4O4/c1-33-17-16-30-25(32)29(13-5-8-21-7-4-12-27-19-21)24(31)26(30)10-14-28(15-11-26)20-22-6-3-9-23(18-22)34-2/h3-4,6-7,9,12,18-19H,5,8,10-11,13-17,20H2,1-2H3
• InChIKey: SIAYTDQPHTUUEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(3-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-[(3-methoxyphenyl)methyl]-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(3-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): -0.9361658
• LogD (pH = 7.4): 0.9100905
• Log P: 2.011942
• 摩尔折射率: 130.2614 cm^3
• 极化性: 50.50392 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