7-(2-hydroxyethyl)-2-[(3-methylquinoxalin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 635323
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C12(C(=O)N(CCC2)CCO)CN(Cc2nc3c(nc2C)cccc3)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C20H26N4O2/c1-15-18(22-17-6-3-2-5-16(17)21-15)13-23-10-8-20(14-23)7-4-9-24(11-12-25)19(20)26/h2-3,5-6,25H,4,7-14H2,1H3
• InChIKey: NOHNNJVPYFZGFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-hydroxyethyl)-2-[(3-methylquinoxalin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-hydroxyethyl)-2-[(3-methylquinoxalin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-hydroxyethyl)-2-[(3-methylquinoxalin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2082493
• LogD (pH = 7.4): -0.46833262
• Log P: 0.71512425
• 摩尔折射率: 98.9676 cm^3
• 极化性: 39.970837 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 0.79
• LOG S: -2.46
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 4