1-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase编号: 493087
• 分子式: C16H20F4N2O3
• 平均质量: 364.3352128
• 单一同位素质量: 364.14100539
• SMILES: N1(C[C@@H]([C@H](C1)N)c1cc(OC)ccc1)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C16H20F4N2O3/c1-24-11-4-2-3-10(5-11)12-6-22(7-13(12)21)14(23)8-25-9-16(19,20)15(17)18/h2-5,12-13,15H,6-9,21H2,1H3/t12-,13+/m1/s1
• InChIKey: BNEWFQIFSLPCQK-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.792614
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8794682
• LogD (pH = 7.4): -0.5437787
• Log P: 1.016595
• 摩尔折射率: 81.4321 cm^3
• 极化性: 31.297655 Å^3
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.55
• 极化表面积: 64.79 Å^2
• 可自由旋转的化学键: 7