N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 418252
• 分子式: C16H21N7O2
• 平均质量: 343.38364
• 单一同位素质量: 343.17567295
• SMILES: c1(nc(on1)CNC(=O)C1NCC2(C1)CCNCC2)c1ncccn1
• Canonical SMILES: O=C(C1NCC2(C1)CCNCC2)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H21N7O2/c24-15(11-8-16(10-21-11)2-6-17-7-3-16)20-9-12-22-14(23-25-12)13-18-4-1-5-19-13/h1,4-5,11,17,21H,2-3,6-10H2,(H,20,24)
• InChIKey: PIGQMWFFSNGLAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.391153
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -6.9051723
• LogD (pH = 7.4): -5.4284263
• Log P: -0.22446744
• 摩尔折射率: 111.7891 cm^3
• 极化性: 34.55972 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: 8
• 质子供体: 3
• Log P: -1.2
• LOG S: -1.99
• 极化表面积: 117.86 Å^2
• 可自由旋转的化学键: 4