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

• ChemBase编号: 832737
• 分子式: C24H29FN2O2S
• 平均质量: 428.5626632
• 单一同位素质量: 428.1933774
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O2S/c1-2-18-3-5-19(6-4-18)16-27-17-22(30-21-9-7-20(25)8-10-21)15-23(27)24(28)26-11-13-29-14-12-26/h3-10,22-23H,2,11-17H2,1H3/t22-,23+/m1/s1
• InChIKey: XTGWNKDWZJHWAZ-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9611393
• LogD (pH = 7.4): 3.6875088
• Log P: 4.2198133
• 摩尔折射率: 120.5692 cm^3
• 极化性: 46.604404 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.25
• LOG S: -3.69
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5