7-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 478047
• 分子式: C16H25N7O3
• 平均质量: 363.4148
• 单一同位素质量: 363.2018877
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)N1CC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H25N7O3/c24-14(22-5-1-2-16(12-22)11-18-15(25)26-16)13-10-23(20-19-13)9-8-21-6-3-17-4-7-21/h10,17H,1-9,11-12H2,(H,18,25)
• InChIKey: FEEXIOVXTBTYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carbonyl}-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-({1-[2-(1-piperazinyl)ethyl]-1H-1,2,3-triazol-4-yl}carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.390931
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.1008277
• LogD (pH = 7.4): -2.7784069
• Log P: -0.9542488
• 摩尔折射率: 104.7417 cm^3
• 极化性: 35.848694 Å^3
• 极化表面积: 104.62 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: -2.12
• LOG S: -1.35
• 极化表面积: 104.62 Å^2
• 可自由旋转的化学键: 4