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

• ChemBase编号: 319468
• 分子式: C24H29FN2O3S
• 平均质量: 444.5620632
• 单一同位素质量: 444.18829202
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)N1CCOCC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN2O3S/c1-2-30-23-6-4-3-5-18(23)16-27-17-21(31-20-9-7-19(25)8-10-20)15-22(27)24(28)26-11-13-29-14-12-26/h3-10,21-22H,2,11-17H2,1H3/t21-,22+/m1/s1
• InChIKey: OHGZCJBXFZCMNM-YADHBBJMSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• IUPAC传统名: 4-[(2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carbonyl]morpholine
• 别名: 4-{(4R)-1-(2-ethoxybenzyl)-4-[(4-fluorophenyl)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): 1.6371166
• LogD (pH = 7.4): 3.1952422
• Log P: 3.4609601
• 摩尔折射率: 122.1388 cm^3
• 极化性: 47.367023 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 4.67
• LOG S: -3.44
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5