1-(2-methoxyethyl)-3-methyl-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 754806
• 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(CC2)Cc1cc2c(nccc2)cc1)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)cccn2)C
• InChI: InChI=1S/C21H26N4O3/c1-23-19(26)21(25(20(23)27)12-13-28-2)7-10-24(11-8-21)15-16-5-6-18-17(14-16)4-3-9-22-18/h3-6,9,14H,7-8,10-13,15H2,1-2H3
• InChIKey: KQCGKDBCGSKGTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-methyl-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-methyl-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-methyl-8-(6-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): -2.0173774
• LogD (pH = 7.4): -0.3309692
• Log P: 1.0872372
• 摩尔折射率: 105.9078 cm^3
• 极化性: 42.21279 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: -2.1
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 4