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

• ChemBase编号: 348671
• 分子式: C20H25FN4O2S
• 平均质量: 404.5015032
• 单一同位素质量: 404.16822528
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](Sc2n(ccn2)C)C1)Cc1c(F)cccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccccc1F)Sc1nccn1C)N1CCOCC1
• InChI: InChI=1S/C20H25FN4O2S/c1-23-7-6-22-20(23)28-16-12-18(19(26)24-8-10-27-11-9-24)25(14-16)13-15-4-2-3-5-17(15)21/h2-7,16,18H,8-14H2,1H3/t16-,18+/m1/s1
• InChIKey: FONGKDBPIQNVAG-AEFFLSMTSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5364101
• LogD (pH = 7.4): 1.9423997
• Log P: 2.0512795
• 摩尔折射率: 108.2518 cm^3
• 极化性: 41.634933 Å^3
• 极化表面积: 50.6 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 2.47
• LOG S: -2.38
• 极化表面积: 50.6 Å^2