3-hexyl-8-(3-hydroxypyridine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 656142
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1ncccc1O)CC2)CCCCCC
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H27N3O4/c1-2-3-4-5-11-22-14-19(26-18(22)25)8-12-21(13-9-19)17(24)16-15(23)7-6-10-20-16/h6-7,10,23H,2-5,8-9,11-14H2,1H3
• InChIKey: YTXAFXQSXSRKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hexyl-8-(3-hydroxypyridine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-hexyl-8-(3-hydroxypyridine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-hexyl-8-[(3-hydroxypyridin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 7.5232263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6200688
• LogD (pH = 7.4): 2.3875506
• Log P: 2.6241226
• 摩尔折射率: 96.7239 cm^3
• 极化性: 37.308167 Å^3
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.49
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 6