1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethan-1-one

• ChemBase编号: 655646
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: N1(C(=O)CN(Cc2ccc(F)cc2)C)C[C@@H]([C@H](C1)N)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@H]1CN(C[C@@H]1N)C(=O)CN(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C21H26FN3O2/c1-24(11-15-3-7-17(22)8-4-15)14-21(26)25-12-19(20(23)13-25)16-5-9-18(27-2)10-6-16/h3-10,19-20H,11-14,23H2,1-2H3/t19-,20+/m1/s1
• InChIKey: UISBURVDCWOURH-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-2-{[(4-fluorophenyl)methyl](methyl)amino}ethanone
• 别名: (3R*,4S*)-1-{[(4-fluorobenzyl)(methyl)amino]acetyl}-4-(4-methoxyphenyl)pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6919775
• LogD (pH = 7.4): 0.0148949735
• Log P: 1.7824117
• 摩尔折射率: 104.0083 cm^3
• 极化性: 40.351196 Å^3
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.28
• 极化表面积: 58.8 Å^2
• 可自由旋转的化学键: 6