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

• ChemBase编号: 352012
• 分子式: C25H32N2O5S
• 平均质量: 472.59698
• 单一同位素质量: 472.20319313
• SMILES: N1([C@H](C(=O)N2CCOCC2)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)S[C@@H]1C[C@H](N(C1)Cc1ccc(cc1OC)OC)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H32N2O5S/c1-29-19-6-8-21(9-7-19)33-22-15-23(25(28)26-10-12-32-13-11-26)27(17-22)16-18-4-5-20(30-2)14-24(18)31-3/h4-9,14,22-23H,10-13,15-17H2,1-3H3/t22-,23+/m1/s1
• InChIKey: ZLYWYIRCXXMSMB-PKTZIBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9941068
• LogD (pH = 7.4): 2.4529836
• Log P: 2.6461077
• 摩尔折射率: 130.1002 cm^3
• 极化性: 50.906773 Å^3
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -1.96
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 5