(3R,4S)-1-(5-chloro-2-fluorobenzoyl)-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 529716
• 分子式: C14H16ClFN2O
• 平均质量: 282.7410432
• 单一同位素质量: 282.09351904
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)F)C[C@H](C2CC2)[C@H](C1)N
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@@H]([C@H](C1)N)C1CC1)F
• InChI: InChI=1S/C14H16ClFN2O/c15-9-3-4-12(16)10(5-9)14(19)18-6-11(8-1-2-8)13(17)7-18/h3-5,8,11,13H,1-2,6-7,17H2/t11-,13+/m1/s1
• InChIKey: ALGNQLIDBUWVJK-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(5-chloro-2-fluorobenzoyl)-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(5-chloro-2-fluorobenzoyl)-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-(5-chloro-2-fluorobenzoyl)-4-cyclopropylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.062586
• LogD (pH = 7.4): -0.058087822
• Log P: 1.9163883
• 摩尔折射率: 72.2312 cm^3
• 极化性: 27.700964 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.02
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 2