4-[(2S,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine

• ChemBase编号: 385758
• 分子式: C24H29FN2O4S
• 平均质量: 460.5614632
• 单一同位素质量: 460.18320664
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O4S/c1-29-22-8-3-17(13-23(22)30-2)15-27-16-20(32-19-6-4-18(25)5-7-19)14-21(27)24(28)26-9-11-31-12-10-26/h3-8,13,20-21H,9-12,14-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: SBTCCYUBZZLFLR-RTWAWAEBSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-1-(3,4-dimethoxybenzyl)-4-[(4-fluorophenyl)thio]-L-prolyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2063162
• LogD (pH = 7.4): 2.718307
• Log P: 2.9464808
• 摩尔折射率: 123.8534 cm^3
• 极化性: 48.062405 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.88
• LOG S: -2.29
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 5