methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 716666
• 分子式: C23H28N4O5
• 平均质量: 440.49222
• 单一同位素质量: 440.20597002
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(nccc2)cc1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)cccn2)CC(=O)OC
• InChI: InChI=1S/C23H28N4O5/c1-31-13-12-27-22(30)26(16-20(28)32-2)21(29)23(27)7-10-25(11-8-23)15-17-5-6-19-18(14-17)4-3-9-24-19/h3-6,9,14H,7-8,10-13,15-16H2,1-2H3
• InChIKey: MXTHJFYKPGYFRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [1-(2-methoxyethyl)-2,4-dioxo-8-(6-quinolinylmethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3934999
• LogD (pH = 7.4): -0.7070916
• Log P: 0.7111146
• 摩尔折射率: 116.7615 cm^3
• 极化性: 46.67638 Å^3
• 极化表面积: 92.28 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: 7
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.26
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 6