2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyridine-4-carboxamide

• ChemBase编号: 548801
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(c2cc(C(=O)N)ccn2)CCC2(CC1)OCCCC2O
• Canonical SMILES: OC1CCCOC21CCN(CC2)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C15H21N3O3/c16-14(20)11-3-6-17-13(10-11)18-7-4-15(5-8-18)12(19)2-1-9-21-15/h3,6,10,12,19H,1-2,4-5,7-9H2,(H2,16,20)
• InChIKey: UVAUEKDOKFAXDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}pyridine-4-carboxamide
• 别名: 2-(5-hydroxy-1-oxa-9-azaspiro[5.5]undec-9-yl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.615307
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09801956
• LogD (pH = 7.4): -0.03178593
• Log P: -0.030867593
• 摩尔折射率: 79.5902 cm^3
• 极化性: 29.873812 Å^3
• 极化表面积: 88.68 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: -0.01
• LOG S: -2.63
• 极化表面积: 88.68 Å^2
• 可自由旋转的化学键: 2