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

• ChemBase编号: 775797
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c3c(ncc1)cccc3)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C21H26N4O3/c1-23-19(26)21(25(20(23)27)13-14-28-2)8-11-24(12-9-21)15-16-7-10-22-18-6-4-3-5-17(16)18/h3-7,10H,8-9,11-15H2,1-2H3
• InChIKey: WJAKKWOZBGHRLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-methyl-8-(quinolin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-methyl-8-(quinolin-4-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-methyl-8-(4-quinolinylmethyl)-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): -2.1384857
• LogD (pH = 7.4): -0.5667362
• Log P: 1.0872372
• 摩尔折射率: 105.9078 cm^3
• 极化性: 42.213535 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.99
• LOG S: -1.12
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4