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

• ChemBase编号: 517836
• 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)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)c1ncccc1O)CC
• InChI: InChI=1S/C19H27N3O4/c1-3-14(4-2)12-22-13-19(26-18(22)25)7-10-21(11-8-19)17(24)16-15(23)6-5-9-20-16/h5-6,9,14,23H,3-4,7-8,10-13H2,1-2H3
• InChIKey: KUBHGKPDDDZCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethylbutyl)-8-(3-hydroxypyridine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 3-(2-ethylbutyl)-8-(3-hydroxypyridine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 3-(2-ethylbutyl)-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): 2.5404727
• LogD (pH = 7.4): 2.3079548
• Log P: 2.5445266
• 摩尔折射率: 96.5945 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.33
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5