2-{2-oxo-8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase编号: 773141
• 分子式: C18H19N5O5
• 平均质量: 385.37396
• 单一同位素质量: 385.13861873
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ccc(c3nc[nH]n3)cc1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C18H19N5O5/c24-14(25)9-23-10-18(28-17(23)27)5-7-22(8-6-18)16(26)13-3-1-12(2-4-13)15-19-11-20-21-15/h1-4,11H,5-10H2,(H,24,25)(H,19,20,21)
• InChIKey: RXMDBHOYGPKKSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {2-oxo-8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: {2-oxo-8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.4859269
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.686748
• LogD (pH = 7.4): -3.1027591
• Log P: 0.19383709
• 摩尔折射率: 108.5535 cm^3
• 极化性: 37.028355 Å^3
• 极化表面积: 128.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.4
• LOG S: -2.35
• 极化表面积: 128.72 Å^2
• 可自由旋转的化学键: 4