8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 775326
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)N2CCC3(OC(=O)NC3)CCC2)cc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)C(=O)c1ccc(cc1)c1nc[nH]n1
• InChI: InChI=1S/C17H19N5O3/c23-15(13-4-2-12(3-5-13)14-19-11-20-21-14)22-8-1-6-17(7-9-22)10-18-16(24)25-17/h2-5,11H,1,6-10H2,(H,18,24)(H,19,20,21)
• InChIKey: OYNDNNHJBLBVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 9.440545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0379333
• LogD (pH = 7.4): 1.0341595
• Log P: 1.0380247
• 摩尔折射率: 102.2168 cm^3
• 极化性: 34.582237 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: 0.75
• LOG S: -2.33
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 2