7-(2-hydroxyethyl)-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 733790
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C17H23N3O4/c21-11-10-18-8-3-5-17(16(18)24)6-9-20(13-17)15(23)12-19-7-2-1-4-14(19)22/h1-2,4,7,21H,3,5-6,8-13H2
• InChIKey: YZJAINOPRMMVDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[2-(2-oxo-1,2-dihydropyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[2-(2-oxopyridin-1-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(2-oxo-1(2H)-pyridinyl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.496929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3792624
• LogD (pH = 7.4): -1.3792622
• Log P: -1.3792622
• 摩尔折射率: 89.5474 cm^3
• 极化性: 33.68379 Å^3
• 极化表面积: 81.16 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: 4
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.03
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 4