(3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

• ChemBase编号: 826194
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: N1(C(=O)c2ncc(cc2F)F)C[C@H]([C@@H](C1)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C19H21F2N3O/c1-12-4-6-13(7-5-12)15-10-24(11-17(15)23(2)3)19(25)18-16(21)8-14(20)9-22-18/h4-9,15,17H,10-11H2,1-3H3/t15-,17+/m0/s1
• InChIKey: OBYMBQVHFVBJLN-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(3,5-difluoropyridine-2-carbonyl)-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(3,5-difluoropyridin-2-yl)carbonyl]-N,N-dimethyl-4-(4-methylphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.091699205
• LogD (pH = 7.4): 1.6516718
• Log P: 2.8182154
• 摩尔折射率: 92.972 cm^3
• 极化性: 34.826267 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 1.28
• LOG S: -2.81
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3