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

• ChemBase编号: 584023
• 分子式: C19H28N4
• 平均质量: 312.45242
• 单一同位素质量: 312.23139692
• SMILES: N1(Cc2nc3c(nc2C)cccc3)C[C@H]([C@@H](C1)N(C)C)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)Cc1nc2ccccc2nc1C
• InChI: InChI=1S/C19H28N4/c1-5-8-15-11-23(13-19(15)22(3)4)12-18-14(2)20-16-9-6-7-10-17(16)21-18/h6-7,9-10,15,19H,5,8,11-13H2,1-4H3/t15-,19-/m1/s1
• InChIKey: NUGHTJHCNWBARX-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7429311
• LogD (pH = 7.4): 0.47587356
• Log P: 2.7886245
• 摩尔折射率: 94.2665 cm^3
• 极化性: 38.636242 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -2.65
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5