2-(4-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 484858
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C1(=NC2(C(=O)N1)CCN(CC2)Cc1ccc(OCC(=O)O)cc1)N(C)C
• Canonical SMILES: CN(C1=NC2(C(=O)N1)CCN(CC2)Cc1ccc(cc1)OCC(=O)O)C
• InChI: InChI=1S/C18H24N4O4/c1-21(2)17-19-16(25)18(20-17)7-9-22(10-8-18)11-13-3-5-14(6-4-13)26-12-15(23)24/h3-6H,7-12H2,1-2H3,(H,23,24)(H,19,20,25)
• InChIKey: XTQITPMKAAVPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 4-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}phenoxyacetic acid
• 别名: (4-{[2-(dimethylamino)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.0999694
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.626368
• LogD (pH = 7.4): -2.2965918
• Log P: -2.2889118
• 摩尔折射率: 95.9459 cm^3
• 极化性: 36.80348 Å^3
• 极化表面积: 94.47 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: 6
• 质子供体: 2
• Log P: 0.47
• LOG S: -2.23
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 6