7-methyl-3-[(3-methylquinoxalin-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase编号: 750064
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: C12(C(=O)NCCCN1C)CCN(Cc1nc3c(nc1C)cccc3)CC2
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C20H27N5O/c1-15-18(23-17-7-4-3-6-16(17)22-15)14-25-12-8-20(9-13-25)19(26)21-10-5-11-24(20)2/h3-4,6-7H,5,8-14H2,1-2H3,(H,21,26)
• InChIKey: KFIKLXZSYXXXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[(3-methylquinoxalin-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC传统名: 7-methyl-3-[(3-methylquinoxalin-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• 别名: 7-methyl-3-[(3-methylquinoxalin-2-yl)methyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

理论计算性质

JChem

• Acid pKa: 14.177689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.908784
• LogD (pH = 7.4): -0.61977255
• Log P: 0.49142203
• 摩尔折射率: 101.2532 cm^3
• 极化性: 40.89157 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.44
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 2