4,4,4-trifluoro-N-[(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidin-3-yl]butanamide

• ChemBase编号: 635958
• 分子式: C16H21F3N2O2
• 平均质量: 330.3453496
• 单一同位素质量: 330.15551258
• SMILES: [C@H]1([C@@H](NC(=O)CCC(F)(F)F)CN(C1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1NC(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C16H21F3N2O2/c1-21-9-13(11-4-3-5-12(8-11)23-2)14(10-21)20-15(22)6-7-16(17,18)19/h3-5,8,13-14H,6-7,9-10H2,1-2H3,(H,20,22)/t13-,14+/m1/s1
• InChIKey: JHADYVIPWSESRL-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-N-[(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidin-3-yl]butanamide
• IUPAC传统名: 4,4,4-trifluoro-N-[(3R,4S)-4-(3-methoxyphenyl)-1-methylpyrrolidin-3-yl]butanamide
• 别名: 4,4,4-trifluoro-N-[(3R*,4S*)-4-(3-methoxyphenyl)-1-methyl-3-pyrrolidinyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.987345
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37712255
• LogD (pH = 7.4): 1.3645207
• Log P: 1.9509565
• 摩尔折射率: 80.9341 cm^3
• 极化性: 30.688103 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.53
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6