(3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-propylpyrrolidin-3-amine

• ChemBase编号: 322454
• 分子式: C15H21FN2O
• 平均质量: 264.3384432
• 单一同位素质量: 264.16379152
• SMILES: N1(C(=O)c2c(cc(cc2)F)C)C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C15H21FN2O/c1-3-4-11-8-18(9-14(11)17)15(19)13-6-5-12(16)7-10(13)2/h5-7,11,14H,3-4,8-9,17H2,1-2H3/t11-,14-/m0/s1
• InChIKey: DFZGXZGJCDANBU-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(4-fluoro-2-methylbenzoyl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(4-fluoro-2-methylbenzoyl)-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.53289104
• LogD (pH = 7.4): 0.4651257
• Log P: 2.4470406
• 摩尔折射率: 74.3222 cm^3
• 极化性: 28.270672 Å^3
• 极化表面积: 46.33 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: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -2.74
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 3