(3R,4S)-1-[(2-chloro-5-fluorophenyl)methanesulfonyl]-4-cyclopropylpyrrolidin-3-amine

• ChemBase编号: 657778
• 分子式: C14H18ClFN2O2S
• 平均质量: 332.8213232
• 单一同位素质量: 332.07615473
• SMILES: S(=O)(=O)(N1C[C@H](C2CC2)[C@H](C1)N)Cc1c(ccc(c1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)CS(=O)(=O)N1C[C@@H]([C@H](C1)N)C1CC1)Cl
• InChI: InChI=1S/C14H18ClFN2O2S/c15-13-4-3-11(16)5-10(13)8-21(19,20)18-6-12(9-1-2-9)14(17)7-18/h3-5,9,12,14H,1-2,6-8,17H2/t12-,14+/m1/s1
• InChIKey: UPTVSRWUJCXSKJ-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(2-chloro-5-fluorophenyl)methanesulfonyl]-4-cyclopropylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[(2-chloro-5-fluorophenyl)methanesulfonyl]-4-cyclopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(2-chloro-5-fluorobenzyl)sulfonyl]-4-cyclopropylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5416723
• LogD (pH = 7.4): -0.51511705
• Log P: 1.433915
• 摩尔折射率: 79.8981 cm^3
• 极化性: 32.057537 Å^3
• 极化表面积: 63.4 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: 3
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.57
• 极化表面积: 63.4 Å^2
• 可自由旋转的化学键: 3