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

• ChemBase编号: 458524
• 分子式: C16H25FN2O2S
• 平均质量: 328.4453032
• 单一同位素质量: 328.16207727
• SMILES: S(=O)(=O)(N1C[C@H]([C@@H](C1)C(C)C)N(C)C)c1c(ccc(c1)C)F
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)N1C[C@H]([C@@H](C1)C(C)C)N(C)C)F
• InChI: InChI=1S/C16H25FN2O2S/c1-11(2)13-9-19(10-15(13)18(4)5)22(20,21)16-8-12(3)6-7-14(16)17/h6-8,11,13,15H,9-10H2,1-5H3/t13-,15+/m0/s1
• InChIKey: ZPWFUVHZHQRYTL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2-fluoro-5-methylbenzenesulfonyl)-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3S,4R)-1-(2-fluoro-5-methylbenzenesulfonyl)-4-isopropyl-N,N-dimethylpyrrolidin-3-amine
• 别名: (3S*,4R*)-1-[(2-fluoro-5-methylphenyl)sulfonyl]-4-isopropyl-N,N-dimethylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16185345
• LogD (pH = 7.4): 1.9346218
• Log P: 2.8605096
• 摩尔折射率: 87.4186 cm^3
• 极化性: 34.4109 Å^3
• 极化表面积: 40.62 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: 3.15
• LOG S: -3.28
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3