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

• ChemBase编号: 710493
• 分子式: C25H23FN4OS2
• 平均质量: 478.6047232
• 单一同位素质量: 478.1297316
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@@H](C1)Sc1ncccc1)Cc1cc(F)ccc1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)F)Sc1ccccn1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C25H23FN4OS2/c1-16-28-21-12-19(8-9-23(21)32-16)29-25(31)22-13-20(33-24-7-2-3-10-27-24)15-30(22)14-17-5-4-6-18(26)11-17/h2-12,20,22H,13-15H2,1H3,(H,29,31)/t20-,22-/m0/s1
• InChIKey: VCWZFORZYPJBEX-UNMCSNQZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7496464
• LogD (pH = 7.4): 4.8455
• Log P: 4.914292
• 摩尔折射率: 132.1822 cm^3
• 极化性: 51.418545 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.53
• LOG S: -6.08
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6