(3S,4R)-1-[(3-fluoro-5-methylphenyl)methyl]-N,N-dimethyl-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 757648
• 分子式: C17H27FN2
• 平均质量: 278.4080832
• 单一同位素质量: 278.21582709
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cc(cc(c1)C)F)N(C)C)C(C)C
• Canonical SMILES: Cc1cc(CN2C[C@H]([C@@H](C2)C(C)C)N(C)C)cc(c1)F
• InChI: InChI=1S/C17H27FN2/c1-12(2)16-10-20(11-17(16)19(4)5)9-14-6-13(3)7-15(18)8-14/h6-8,12,16-17H,9-11H2,1-5H3/t16-,17+/m0/s1
• InChIKey: HRAVJYDBOSRTCJ-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.053538997
• LogD (pH = 7.4): 1.3019986
• Log P: 3.7485237
• 摩尔折射率: 84.01 cm^3
• 极化性: 32.486153 Å^3
• 极化表面积: 6.48 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: 2
• 质子供体: 0
• Log P: 3.34
• LOG S: -3.08
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 4