4-[(2S,4R)-1-{[3-(benzyloxy)phenyl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 403819
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@@H](Sc2n(ccn2)C)C1)Cc1cc(OCc2ccccc2)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)OCc1ccccc1)Sc1nccn1C)N1CCOCC1
• InChI: InChI=1S/C27H32N4O3S/c1-29-11-10-28-27(29)35-24-17-25(26(32)30-12-14-33-15-13-30)31(19-24)18-22-8-5-9-23(16-22)34-20-21-6-3-2-4-7-21/h2-11,16,24-25H,12-15,17-20H2,1H3/t24-,25+/m1/s1
• InChIKey: OFFCAXANWMEPKY-RPBOFIJWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-1-{[3-(benzyloxy)phenyl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-1-{[3-(benzyloxy)phenyl]methyl}-4-[(1-methylimidazol-2-yl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-1-[3-(benzyloxy)benzyl]-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: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6079267
• LogD (pH = 7.4): 3.2158716
• Log P: 3.4753795
• 摩尔折射率: 139.1112 cm^3
• 极化性: 54.054455 Å^3
• 极化表面积: 59.83 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.69
• 极化表面积: 59.83 Å^2