7-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 424807
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C16H17N5O3/c22-14(12-4-2-11(3-5-12)13-18-10-19-20-13)21-7-1-6-16(9-21)8-17-15(23)24-16/h2-5,10H,1,6-9H2,(H,17,23)(H,18,19,20)
• InChIKey: HZMGCOFLXVBVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 9.440139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.96487796
• LogD (pH = 7.4): 0.96110046
• Log P: 0.9649692
• 摩尔折射率: 97.3514 cm^3
• 极化性: 32.750076 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.01
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 2