(2R,4R)-N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-4-hydroxypyrrolidine-2-carboxamide

• ChemBase编号: 459747
• 分子式: C17H23F2N3O2
• 平均质量: 339.3802264
• 单一同位素质量: 339.17583343
• SMILES: C(=O)([C@@H]1NC[C@@H](C1)O)NC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: O[C@H]1CN[C@H](C1)C(=O)NC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H23F2N3O2/c18-14-2-1-11(7-15(14)19)10-22-5-3-12(4-6-22)21-17(24)16-8-13(23)9-20-16/h1-2,7,12-13,16,20,23H,3-6,8-10H2,(H,21,24)/t13-,16-/m1/s1
• InChIKey: BMNNPUGSOVABLR-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-4-hydroxypyrrolidine-2-carboxamide
• IUPAC传统名: (2R,4R)-N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-4-hydroxypyrrolidine-2-carboxamide
• 别名: (4R)-N-[1-(3,4-difluorobenzyl)piperidin-4-yl]-4-hydroxy-D-prolinamide

理论计算性质

JChem

• Acid pKa: 14.152921
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.588926
• LogD (pH = 7.4): -1.7176404
• Log P: 0.20857754
• 摩尔折射率: 86.5976 cm^3
• 极化性: 33.402992 Å^3
• 极化表面积: 64.6 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: 4
• 质子供体: 3
• Log P: -0.56
• LOG S: -2.51
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 4