N-{[8-(6-hydroxypyridine-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide

• ChemBase编号: 318270
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C(=O)(N1CCC2(OC(CNC(=O)C3CCCCC3)CC2)CC1)c1cnc(cc1)O
• Canonical SMILES: Oc1ccc(cn1)C(=O)N1CCC2(CC1)CCC(O2)CNC(=O)C1CCCCC1
• InChI: InChI=1S/C22H31N3O4/c26-19-7-6-17(14-23-19)21(28)25-12-10-22(11-13-25)9-8-18(29-22)15-24-20(27)16-4-2-1-3-5-16/h6-7,14,16,18H,1-5,8-13,15H2,(H,23,26)(H,24,27)
• InChIKey: NTHWNUTXPRALDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-(6-hydroxypyridine-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• IUPAC传统名: N-{[8-(6-hydroxypyridine-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}cyclohexanecarboxamide
• 别名: N-({8-[(6-hydroxy-3-pyridinyl)carbonyl]-1-oxa-8-azaspiro[4.5]dec-2-yl}methyl)cyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 10.276324
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8303257
• LogD (pH = 7.4): 1.8297725
• Log P: 1.8303424
• 摩尔折射率: 109.2394 cm^3
• 极化性: 42.087387 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: 1.5
• LOG S: -5.48
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 4