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

• ChemBase编号: 351738
• 分子式: C23H27FN2O3S
• 平均质量: 430.5354832
• 单一同位素质量: 430.17264195
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N1CCOCC1)Cc1ccccc1F
• InChI: InChI=1S/C23H27FN2O3S/c1-28-18-6-8-19(9-7-18)30-20-14-22(23(27)25-10-12-29-13-11-25)26(16-20)15-17-4-2-3-5-21(17)24/h2-9,20,22H,10-16H2,1H3/t20-,22+/m1/s1
• InChIKey: TWAFHRTYGCIBQZ-IRLDBZIGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5125703
• LogD (pH = 7.4): 2.932508
• Log P: 3.1041522
• 摩尔折射率: 117.3902 cm^3
• 极化性: 45.5278 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -2.41
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5