5-({2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 762620
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(nc(on1)CN1CCC2(CN(C(=O)CC2)C2CCCC2)CC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCC2(CC1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C19H29N5O3/c1-20-18(26)17-21-15(27-22-17)12-23-10-8-19(9-11-23)7-6-16(25)24(13-19)14-4-2-3-5-14/h14H,2-13H2,1H3,(H,20,26)
• InChIKey: IWEJZYMQXUJZDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(2-cyclopentyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23571557
• LogD (pH = 7.4): 0.79083306
• Log P: 0.8478844
• 摩尔折射率: 101.7551 cm^3
• 极化性: 38.36576 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.92
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4