(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-amine

• ChemBase编号: 681000
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1nc2c(nc1C)cccc2)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C23H28N4O/c1-16-22(25-21-8-6-5-7-20(21)24-16)14-27-13-19(23(15-27)26(2)3)17-9-11-18(28-4)12-10-17/h5-12,19,23H,13-15H2,1-4H3/t19-,23+/m0/s1
• InChIKey: DHVYHHMSNYKJBL-WMZHIEFXSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-[(3-methylquinoxalin-2-yl)methyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5140411
• LogD (pH = 7.4): 1.020995
• Log P: 2.87562
• 摩尔折射率: 111.6227 cm^3
• 极化性: 45.12661 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.0
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 5