(3S,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 609488
• 分子式: C14H21ClFN3
• 平均质量: 285.7880432
• 单一同位素质量: 285.14080359
• SMILES: N1(c2ncc(cc2F)Cl)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: Clc1cnc(c(c1)F)N1C[C@H]([C@@H](C1)C(C)C)N(C)C
• InChI: InChI=1S/C14H21ClFN3/c1-9(2)11-7-19(8-13(11)18(3)4)14-12(16)5-10(15)6-17-14/h5-6,9,11,13H,7-8H2,1-4H3/t11-,13+/m0/s1
• InChIKey: XDALLEFZTMRIIF-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(5-chloro-3-fluoropyridin-2-yl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-(5-chloro-3-fluoro-2-pyridinyl)-4-isopropyl-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.064741746
• LogD (pH = 7.4): 1.5070062
• Log P: 3.382579
• 摩尔折射率: 77.8161 cm^3
• 极化性: 29.493593 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -2.67
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3