(3R,4S)-4-cyclopropyl-1-(4-fluorobenzoyl)-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 791642
• 分子式: C16H21FN2O
• 平均质量: 276.3491432
• 单一同位素质量: 276.16379152
• SMILES: N1(C(=O)c2ccc(cc2)F)C[C@@H]([C@H](C1)N(C)C)C1CC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C
• InChI: InChI=1S/C16H21FN2O/c1-18(2)15-10-19(9-14(15)11-3-4-11)16(20)12-5-7-13(17)8-6-12/h5-8,11,14-15H,3-4,9-10H2,1-2H3/t14-,15+/m1/s1
• InChIKey: ILDWZWSAAHMFJW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-cyclopropyl-1-(4-fluorobenzoyl)-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-cyclopropyl-1-(4-fluorobenzoyl)-N,N-dimethylpyrrolidin-3-amine
• 别名: (3R*,4S*)-4-cyclopropyl-1-(4-fluorobenzoyl)-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.1052288
• LogD (pH = 7.4): 0.45562184
• Log P: 2.127972
• 摩尔折射率: 77.4957 cm^3
• 极化性: 29.460217 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.21
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3