(3S,4R)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 539057
• 分子式: C14H22F2N4O
• 平均质量: 300.3474864
• 单一同位素质量: 300.17616778
• SMILES: N1(C(=O)c2nn(cc2)C(F)F)C[C@H]([C@@H](C1)N(C)C)C(C)C
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1N(C)C)C(=O)c1ccn(n1)C(F)F)C
• InChI: InChI=1S/C14H22F2N4O/c1-9(2)10-7-19(8-12(10)18(3)4)13(21)11-5-6-20(17-11)14(15)16/h5-6,9-10,12,14H,7-8H2,1-4H3/t10-,12+/m0/s1
• InChIKey: YPNSORFOEDCGOC-CMPLNLGQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-[1-(difluoromethyl)pyrazole-3-carbonyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-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): -1.0441024
• LogD (pH = 7.4): 0.51634777
• Log P: 2.1894646
• 摩尔折射率: 87.6218 cm^3
• 极化性: 28.708794 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.29
• LOG S: -2.45
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4