(2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide

• ChemBase ID: 321867
• Molecular Formular: C25H30N4OS2
• Molecular Mass: 466.6619
• Monoisotopic Mass: 466.1861036
• SMILES: N1([C@H](C(=O)Nc2cc3nc(sc3cc2)C)C[C@H](C1)Sc1ncccc1)C1CCCCCC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C1CCCCCC1)Sc1ccccn1)Nc1ccc2c(c1)nc(s2)C
• InChI: InChI=1S/C25H30N4OS2/c1-17-27-21-14-18(11-12-23(21)31-17)28-25(30)22-15-20(32-24-10-6-7-13-26-24)16-29(22)19-8-4-2-3-5-9-19/h6-7,10-14,19-20,22H,2-5,8-9,15-16H2,1H3,(H,28,30)/t20-,22+/m1/s1
• InChIKey: VSVWNPZOHFGSRV-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(pyridin-2-ylsulfanyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-cycloheptyl-N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-pyridinylthio)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.905081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5443912
• LogD (pH = 7.4): 4.3152275
• Log P: 5.290956
• Molar Refractivity: 132.9684 cm^3
• Polarizability: 52.505657 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 6.15
• LOG S: -6.67
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5