(3S,4R)-1-(8-fluoroquinoline-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 750536
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: N1(C(=O)c2nc3c(F)cccc3cc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H24FN3O/c1-4-6-14-11-23(12-17(14)22(2)3)19(24)16-10-9-13-7-5-8-15(20)18(13)21-16/h5,7-10,14,17H,4,6,11-12H2,1-3H3/t14-,17-/m1/s1
• InChIKey: PXPODYXUUOTGNG-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(8-fluoroquinoline-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(8-fluoroquinoline-2-carbonyl)-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(8-fluoro-2-quinolinyl)carbonyl]-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 摩尔折射率: 92.8996 cm^3
• 极化性: 36.807568 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.06636443
• LogD (pH = 7.4): 1.6345383
• Log P: 3.2927525

Provided by Chembridge

• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.33