(2S,4R)-4-amino-1-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

• ChemBase编号: 735252
• 分子式: C15H19F2N3O3
• 平均质量: 327.3264664
• 单一同位素质量: 327.13944792
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)N)Cc1c2OC(Oc2ccc1)(F)F
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1OC(O2)(F)F)N
• InChI: InChI=1S/C15H19F2N3O3/c1-2-19-14(21)11-6-10(18)8-20(11)7-9-4-3-5-12-13(9)23-15(16,17)22-12/h3-5,10-11H,2,6-8,18H2,1H3,(H,19,21)/t10-,11+/m1/s1
• InChIKey: VDGRMOUNLGJCTC-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-ethylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.011594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4363552
• LogD (pH = 7.4): -0.39142478
• Log P: 1.5453196
• 摩尔折射率: 76.2513 cm^3
• 极化性: 30.60633 Å^3
• 极化表面积: 76.82 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: 5
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.82
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 4