(2S,4S)-1-[(2,5-dimethylphenyl)methyl]-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 453753
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: N1([C@H](C(=O)NCc2nonc2C)C[C@@H](C1)Sc1ncccc1)Cc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@H](C[C@H]1C(=O)NCc1nonc1C)Sc1ccccn1)C
• InChI: InChI=1S/C23H27N5O2S/c1-15-7-8-16(2)18(10-15)13-28-14-19(31-22-6-4-5-9-24-22)11-21(28)23(29)25-12-20-17(3)26-30-27-20/h4-10,19,21H,11-14H2,1-3H3,(H,25,29)/t19-,21-/m0/s1
• InChIKey: ALALEFYRSJVOGR-FPOVZHCZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.050374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1920487
• LogD (pH = 7.4): 2.7646518
• Log P: 3.043734
• 摩尔折射率: 124.0309 cm^3
• 极化性: 46.97981 Å^3
• 极化表面积: 84.15 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: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.08
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7