1,9-dimethyl-4-[(3-methylquinoxalin-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 816666
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC2(N(CC1)C)CCN(C(=O)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CN(CCN2C)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C21H29N5O/c1-16-19(23-18-7-5-4-6-17(18)22-16)14-26-13-12-25(3)21(15-26)9-8-20(27)24(2)11-10-21/h4-7H,8-15H2,1-3H3
• InChIKey: XNKJKQWAMVXOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,9-dimethyl-4-[(3-methylquinoxalin-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 1,9-dimethyl-4-[(3-methylquinoxalin-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 1,9-dimethyl-4-[(3-methylquinoxalin-2-yl)methyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1687162
• LogD (pH = 7.4): -0.44725633
• Log P: 0.81647414
• 摩尔折射率: 105.7233 cm^3
• 极化性: 42.736504 Å^3
• 极化表面积: 52.57 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: 0
• Log P: 0.82
• LOG S: -2.58
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 2