4-[(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 722201
• 分子式: C20H24F2N4O2S
• 平均质量: 422.4919664
• 单一同位素质量: 422.15880347
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](Sc2n(ccn2)C)C1)Cc1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1nccn1C)F
• InChI: InChI=1S/C20H24F2N4O2S/c1-24-5-4-23-20(24)29-16-11-18(19(27)25-6-8-28-9-7-25)26(13-16)12-14-10-15(21)2-3-17(14)22/h2-5,10,16,18H,6-9,11-13H2,1H3/t16-,18+/m1/s1
• InChIKey: RAOGRTJXSCCWCJ-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-1-[(2,5-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-1-(2,5-difluorobenzyl)-4-[(1-methyl-1H-imidazol-2-yl)thio]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1706377
• LogD (pH = 7.4): 2.1578267
• Log P: 2.1939814
• 摩尔折射率: 108.4682 cm^3
• 极化性: 41.36198 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.67
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5