1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 447919
• 分子式: C25H32N4O4
• 平均质量: 452.54598
• 单一同位素质量: 452.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1nc(ccc1)C)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(n1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H32N4O4/c1-19-6-4-8-21(26-19)18-27-12-10-25(11-13-27)23(30)28(24(31)29(25)14-15-32-2)17-20-7-5-9-22(16-20)33-3/h4-9,16H,10-15,17-18H2,1-3H3
• InChIKey: URWSLIIXVJECSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-[(6-methylpyridin-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(3-methoxybenzyl)-1-(2-methoxyethyl)-8-[(6-methyl-2-pyridinyl)methyl]-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): -0.55068725
• LogD (pH = 7.4): 1.1069043
• Log P: 1.491554
• 摩尔折射率: 124.9747 cm^3
• 极化性: 48.588066 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.98
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 6