(3S)-1-(2,8-dimethylquinoline-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 418453
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: C(=O)(N1C[C@H](CC1)N(C)C)c1c2c(nc(c1)C)c(ccc2)C
• Canonical SMILES: CN([C@H]1CCN(C1)C(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C18H23N3O/c1-12-6-5-7-15-16(10-13(2)19-17(12)15)18(22)21-9-8-14(11-21)20(3)4/h5-7,10,14H,8-9,11H2,1-4H3/t14-/m0/s1
• InChIKey: KXMOLRLYEHUCLO-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(2,8-dimethylquinoline-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3S)-1-(2,8-dimethylquinoline-4-carbonyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S)-1-[(2,8-dimethylquinolin-4-yl)carbonyl]-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 极化性: 35.183846 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0595244
• LogD (pH = 7.4): 0.61460876
• Log P: 2.040531
• 摩尔折射率: 89.0695 cm^3

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -3.43