N-[2-({2-oxo-1-oxaspiro[4.4]nonan-4-yl}formamido)ethyl]pyridine-3-carboxamide

• ChemBase编号: 674816
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C17H21N3O4/c21-14-10-13(17(24-14)5-1-2-6-17)16(23)20-9-8-19-15(22)12-4-3-7-18-11-12/h3-4,7,11,13H,1-2,5-6,8-10H2,(H,19,22)(H,20,23)
• InChIKey: XTDWTNBLCQUFKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-({2-oxo-1-oxaspiro[4.4]nonan-4-yl}formamido)ethyl]pyridine-3-carboxamide
• IUPAC传统名: N-[2-({2-oxo-1-oxaspiro[4.4]nonan-4-yl}formamido)ethyl]pyridine-3-carboxamide
• 别名: N-(2-{[(2-oxo-1-oxaspiro[4.4]non-4-yl)carbonyl]amino}ethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.803124
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.12332933
• LogD (pH = 7.4): -0.11829272
• Log P: -0.118227884
• 摩尔折射率: 85.3229 cm^3
• 极化性: 33.111847 Å^3
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.42
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 5