6-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}pyridine-2-carboxamide

• ChemBase编号: 353073
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: C(=O)(c1nc(N)ccc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: Nc1cccc(n1)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C15H21N3O3/c16-13-3-1-2-12(18-13)14(19)17-11-4-7-21-15(10-11)5-8-20-9-6-15/h1-3,11H,4-10H2,(H2,16,18)(H,17,19)
• InChIKey: FLYLVBXMWCZBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}pyridine-2-carboxamide
• IUPAC传统名: 6-amino-N-{1,9-dioxaspiro[5.5]undecan-4-yl}pyridine-2-carboxamide
• 别名: 6-amino-N-1,9-dioxaspiro[5.5]undec-4-ylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.83726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17354146
• LogD (pH = 7.4): -0.1725995
• Log P: -0.17258744
• 摩尔折射率: 79.3587 cm^3
• 极化性: 29.950262 Å^3
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -1.74
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 2