methyl 4-{[(2S,4R)-2-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate

• ChemBase编号: 517958
• 分子式: C27H26N4O3S2
• 平均质量: 518.65034
• 单一同位素质量: 518.14463271
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)Cc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)Nc1ccc2c(c1)nc(s2)C)Sc1ccccn1
• InChI: InChI=1S/C27H26N4O3S2/c1-17-29-22-13-20(10-11-24(22)35-17)30-26(32)23-14-21(36-25-5-3-4-12-28-25)16-31(23)15-18-6-8-19(9-7-18)27(33)34-2/h3-13,21,23H,14-16H2,1-2H3,(H,30,32)/t21-,23+/m1/s1
• InChIKey: PPWHHNXKFAYPQS-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[(2S,4R)-2-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[(2S,4R)-2-[(2-methyl-1,3-benzothiazol-5-yl)carbamoyl]-4-(pyridin-2-ylsulfanyl)pyrrolidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[(2S,4R)-2-{[(2-methyl-1,3-benzothiazol-5-yl)amino]carbonyl}-4-(2-pyridinylthio)-1-pyrrolidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 12.90477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.413951
• LogD (pH = 7.4): 4.668617
• Log P: 4.775067
• 摩尔折射率: 143.9911 cm^3
• 极化性: 56.187294 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 5.36
• LOG S: -6.61
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7