7-(cyclopropylmethyl)-2-(2,3-dimethylquinoxaline-6-carbonyl)-2,7-diazaspiro[4.5]decane

• ChemBase编号: 582715
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC2(CN(CC3CC3)CCC2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCC2(C1)CCCN(C2)CC1CC1
• InChI: InChI=1S/C23H30N4O/c1-16-17(2)25-21-12-19(6-7-20(21)24-16)22(28)27-11-9-23(15-27)8-3-10-26(14-23)13-18-4-5-18/h6-7,12,18H,3-5,8-11,13-15H2,1-2H3
• InChIKey: CBPAACAGJIOGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-2-(2,3-dimethylquinoxaline-6-carbonyl)-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(cyclopropylmethyl)-2-(2,3-dimethylquinoxaline-6-carbonyl)-2,7-diazaspiro[4.5]decane
• 别名: 6-{[7-(cyclopropylmethyl)-2,7-diazaspiro[4.5]dec-2-yl]carbonyl}-2,3-dimethylquinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2109914
• LogD (pH = 7.4): 0.028414506
• Log P: 2.1881707
• 摩尔折射率: 110.2288 cm^3
• 极化性: 43.86962 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.97
• LOG S: -4.82
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3