N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(hydroxymethyl)pyridine-2-carboxamide

• ChemBase编号: 614962
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C(=O)(c1nccc(c1)CO)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: OCc1ccnc(c1)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C16H22N2O4/c19-11-12-1-5-17-14(9-12)15(20)18-13-2-6-22-16(10-13)3-7-21-8-4-16/h1,5,9,13,19H,2-4,6-8,10-11H2,(H,18,20)
• InChIKey: TTXQCQPJVWBCDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(hydroxymethyl)pyridine-2-carboxamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(hydroxymethyl)pyridine-2-carboxamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-(hydroxymethyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.282933
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.70548236
• LogD (pH = 7.4): -0.705469
• Log P: -0.7054688
• 摩尔折射率: 81.1607 cm^3
• 极化性: 31.27488 Å^3
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.89
• LOG S: -1.98
• 极化表面积: 80.68 Å^2
• 可自由旋转的化学键: 3