1-(2-methoxyethyl)-8-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 323234
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)C)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)C)Cc1cccnc1
• InChI: InChI=1S/C24H30N4O3/c1-19-5-7-20(8-6-19)17-26-12-9-24(10-13-26)22(29)27(18-21-4-3-11-25-16-21)23(30)28(24)14-15-31-2/h3-8,11,16H,9-10,12-15,17-18H2,1-2H3
• InChIKey: NXFLNHYMFMTROP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(4-methylphenyl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-(4-methylbenzyl)-3-(3-pyridinylmethyl)-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): -1.2011907
• LogD (pH = 7.4): 0.5492499
• Log P: 1.9498047
• 摩尔折射率: 119.4834 cm^3
• 极化性: 46.06117 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.88
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6