(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 429852
• 分子式: C26H32N4O3S
• 平均质量: 480.62228
• 单一同位素质量: 480.2195119
• SMILES: N1([C@H](C(=O)N(Cc2nonc2C)C)C[C@H](C1)Sc1ccc(cc1)OC)Cc1c(ccc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)S[C@H]1CN([C@@H](C1)C(=O)N(Cc1nonc1C)C)Cc1cc(C)ccc1C
• InChI: InChI=1S/C26H32N4O3S/c1-17-6-7-18(2)20(12-17)14-30-15-23(34-22-10-8-21(32-5)9-11-22)13-25(30)26(31)29(4)16-24-19(3)27-33-28-24/h6-12,23,25H,13-16H2,1-5H3/t23-,25+/m1/s1
• InChIKey: VFICUAGEXNPMKX-NOZRDPDXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(4-methoxyphenyl)sulfanyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4R)-1-(2,5-dimethylbenzyl)-4-[(4-methoxyphenyl)thio]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-L-prolinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4243722
• LogD (pH = 7.4): 3.162296
• Log P: 3.7329538
• 摩尔折射率: 137.2342 cm^3
• 极化性: 52.21681 Å^3
• 极化表面积: 71.7 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: 4.77
• LOG S: -3.53
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7