(2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase编号: 638442
• 分子式: C28H28N4O2S2
• 平均质量: 516.67752
• 单一同位素质量: 516.16536816
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C28H28N4O2S2/c1-3-14-34-25-9-5-4-8-20(25)17-32-18-22(36-27-10-6-7-13-29-27)16-24(32)28(33)31-21-11-12-26-23(15-21)30-19(2)35-26/h3-13,15,22,24H,1,14,16-18H2,2H3,(H,31,33)/t22-,24+/m1/s1
• InChIKey: XLTUWLHYOAEQAP-VWNXMTODSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-(2-methyl-1,3-benzothiazol-5-yl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• 别名: (4R)-1-[2-(allyloxy)benzyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.018409
• LogD (pH = 7.4): 5.246342
• Log P: 5.3451686
• 摩尔折射率: 147.5917 cm^3
• 极化性: 57.73846 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 6.08
• LOG S: -6.08
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9