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

• ChemBase编号: 363928
• 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)Cc1c(cc(cc1)C)C
• Canonical SMILES: Fc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1C)C)C(=O)N1CCOCC1
• InChI: InChI=1S/C24H29FN2O2S/c1-17-3-4-19(18(2)13-17)15-27-16-22(30-21-7-5-20(25)6-8-21)14-23(27)24(28)26-9-11-29-12-10-26/h3-8,13,22-23H,9-12,14-16H2,1-2H3/t22-,23+/m1/s1
• InChIKey: YWXKLMBUCKJQMC-PKTZIBPZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-1-(2,4-dimethylbenzyl)-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): 1.7837294
• LogD (pH = 7.4): 3.5517616
• Log P: 4.2886662
• 摩尔折射率: 121.0094 cm^3
• 极化性: 46.528522 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 5.17
• LOG S: -3.85
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5