1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one

• ChemBase编号: 481367
• 分子式: C18H19F3N2O2
• 平均质量: 352.3508696
• 单一同位素质量: 352.13986252
• SMILES: N1(C(=O)Cc2c(C(F)(F)F)cccc2)C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)C(=O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O2/c1-11-6-7-16(25-11)13-9-23(10-15(13)22)17(24)8-12-4-2-3-5-14(12)18(19,20)21/h2-7,13,15H,8-10,22H2,1H3/t13-,15-/m0/s1
• InChIKey: MNAIJQAWGRWUTQ-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
• 别名: (3R*,4S*)-4-(5-methyl-2-furyl)-1-{[2-(trifluoromethyl)phenyl]acetyl}pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.56697303
• LogD (pH = 7.4): 0.9030262
• Log P: 2.2585773
• 摩尔折射率: 87.3165 cm^3
• 极化性: 32.68601 Å^3
• 极化表面积: 59.47 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 59.47 Å^2
• 可自由旋转的化学键: 4