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

• ChemBase编号: 402258
• 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)c1cc(n3cnnc3)ccc1)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C18H19N5O5/c24-15(25)9-22-10-18(28-17(22)27)4-6-21(7-5-18)16(26)13-2-1-3-14(8-13)23-11-19-20-12-23/h1-3,8,11-12H,4-7,9-10H2,(H,24,25)
• InChIKey: BEAHQSOLJKJNSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5186234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8090723
• LogD (pH = 7.4): -4.196481
• Log P: -0.9813385
• 摩尔折射率: 108.4455 cm^3
• 极化性: 37.033436 Å^3
• 极化表面积: 117.86 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: 1
• Log P: -0.41
• LOG S: -2.97
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 4