(3R,4S)-4-cyclopropyl-1-{4-[(2-fluorophenyl)methoxy]benzoyl}pyrrolidin-3-amine

• ChemBase编号: 681064
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: N1(C(=O)c2ccc(OCc3c(F)cccc3)cc2)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1ccc(cc1)OCc1ccccc1F
• InChI: InChI=1S/C21H23FN2O2/c22-19-4-2-1-3-16(19)13-26-17-9-7-15(8-10-17)21(25)24-11-18(14-5-6-14)20(23)12-24/h1-4,7-10,14,18,20H,5-6,11-13,23H2/t18-,20+/m1/s1
• InChIKey: FHHBJQYBLDBXER-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-{4-[(2-fluorophenyl)methoxy]benzoyl}pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-{4-[(2-fluorophenyl)methoxy]benzoyl}pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-{4-[(2-fluorobenzyl)oxy]benzoyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.099828824
• LogD (pH = 7.4): 0.904669
• Log P: 2.8791456
• 摩尔折射率: 98.5022 cm^3
• 极化性: 37.87991 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.13
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 5