(3S,4R)-1-(2,3-dimethylquinoxaline-6-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 534718
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C24H28N4O/c1-15-6-8-18(9-7-15)20-13-28(14-23(20)27(4)5)24(29)19-10-11-21-22(12-19)26-17(3)16(2)25-21/h6-12,20,23H,13-14H2,1-5H3/t20-,23+/m0/s1
• InChIKey: QVNQTBORDPRFMV-NZQKXSOJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,3-dimethylquinoxaline-6-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2,3-dimethylquinoxaline-6-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(2,3-dimethylquinoxalin-6-yl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.04318724
• LogD (pH = 7.4): 1.7866257
• Log P: 2.9532065
• 摩尔折射率: 115.6435 cm^3
• 极化性: 45.65824 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: 2.34
• LOG S: -4.03
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3