(3S,4R)-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine

• ChemBase编号: 406693
• 分子式: C21H26FN3O
• 平均质量: 355.4490432
• 单一同位素质量: 355.20599069
• SMILES: N1(C(=O)c2cnc(c3cc(F)ccc3)cc2)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccc(nc1)c1cccc(c1)F
• InChI: InChI=1S/C21H26FN3O/c1-4-6-17-13-25(14-20(17)24(2)3)21(26)16-9-10-19(23-12-16)15-7-5-8-18(22)11-15/h5,7-12,17,20H,4,6,13-14H2,1-3H3/t17-,20-/m1/s1
• InChIKey: UQNNFMHZUKHKAR-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[6-(3-fluorophenyl)pyridine-3-carbonyl]-N,N-dimethyl-4-propylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-{[6-(3-fluorophenyl)-3-pyridinyl]carbonyl}-N,N-dimethyl-4-propyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3372362
• LogD (pH = 7.4): 1.9063871
• Log P: 3.5646508
• 摩尔折射率: 101.9576 cm^3
• 极化性: 40.23855 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.75
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5