(3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(quinoxalin-2-yl)pyrrolidin-3-amine

• ChemBase编号: 466991
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(c2nc3c(nc2)cccc3)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H24N4O/c1-24(2)20-14-25(13-17(20)15-8-10-16(26-3)11-9-15)21-12-22-18-6-4-5-7-19(18)23-21/h4-12,17,20H,13-14H2,1-3H3/t17-,20+/m0/s1
• InChIKey: GETBPTKYFVTNHG-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(quinoxalin-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(quinoxalin-2-yl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-4-(4-methoxyphenyl)-N,N-dimethyl-1-(2-quinoxalinyl)-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23654543
• LogD (pH = 7.4): 1.8424252
• Log P: 3.4238825
• 摩尔折射率: 103.7528 cm^3
• 极化性: 41.11061 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.41
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 4