N-[(3S,4R)-1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 468396
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CSc1n(cnn1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CSc1nncn1C
• InChI: InChI=1S/C18H23N5O2S/c1-12-4-6-14(7-5-12)15-8-23(9-16(15)20-13(2)24)17(25)10-26-18-21-19-11-22(18)3/h4-7,11,15-16H,8-10H2,1-3H3,(H,20,24)/t15-,16+/m0/s1
• InChIKey: WTXWGAROYRZROE-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl}-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-4-(4-methylphenyl)-1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.31497
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33401582
• LogD (pH = 7.4): 0.3341383
• Log P: 0.33413985
• 摩尔折射率: 103.7185 cm^3
• 极化性: 38.900246 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.31
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5