5-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 669076
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(nc(on1)CN1CC2(CN(C(=O)CC2)C2CCCC2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1noc(n1)CN1CCCC2(C1)CCC(=O)N(C2)C1CCCC1
• InChI: InChI=1S/C19H29N5O3/c1-20-18(26)17-21-15(27-22-17)11-23-10-4-8-19(12-23)9-7-16(25)24(13-19)14-5-2-3-6-14/h14H,2-13H2,1H3,(H,20,26)
• InChIKey: IIIIKCAMXQGPCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-({8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undecan-2-yl}methyl)-N-methyl-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-[(8-cyclopentyl-9-oxo-2,8-diazaspiro[5.5]undec-2-yl)methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.636046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.033245984
• LogD (pH = 7.4): 0.95141673
• Log P: 0.99382406
• 摩尔折射率: 101.6011 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: 1.27
• LOG S: -3.02
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 4