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

• ChemBase编号: 458325
• 分子式: C22H24FN3OS2
• 平均质量: 429.5738632
• 单一同位素质量: 429.13448262
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@@H](C1)Sc1ccc(F)cc1)C(C)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C(C)C)Sc1ccc(cc1)F)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C22H24FN3OS2/c1-13(2)26-12-18(29-17-7-4-15(23)5-8-17)11-20(26)22(27)25-16-6-9-21-19(10-16)24-14(3)28-21/h4-10,13,18,20H,11-12H2,1-3H3,(H,25,27)/t18-,20-/m0/s1
• InChIKey: QCHINKUVPGPZHY-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(4-fluorophenyl)sulfanyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[(4-fluorophenyl)sulfanyl]-1-isopropyl-N-(2-methyl-1,3-benzothiazol-5-yl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-[(4-fluorophenyl)thio]-1-isopropyl-N-(2-methyl-1,3-benzothiazol-5-yl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.904856
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.542849
• LogD (pH = 7.4): 4.201727
• Log P: 4.5864167
• 摩尔折射率: 118.5804 cm^3
• 极化性: 46.39119 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 5.81
• LOG S: -5.56
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4