8-(3-hydroxypyridine-2-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 598336
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: C(=O)(c1ncccc1O)N1CCC2(CN(C(=O)C2)CC=C(C)C)CC1
• Canonical SMILES: CC(=CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ncccc1O)C
• InChI: InChI=1S/C19H25N3O3/c1-14(2)5-9-22-13-19(12-16(22)24)6-10-21(11-7-19)18(25)17-15(23)4-3-8-20-17/h3-5,8,23H,6-7,9-13H2,1-2H3
• InChIKey: XLJFQRDVPZCBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-hydroxypyridine-2-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(3-hydroxypyridine-2-carbonyl)-2-(3-methylbut-2-en-1-yl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(3-hydroxy-2-pyridinyl)carbonyl]-2-(3-methyl-2-buten-1-yl)-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 7.523365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5830187
• LogD (pH = 7.4): 1.3505566
• Log P: 1.5870715
• 摩尔折射率: 96.0611 cm^3
• 极化性: 36.34336 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.48
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3