(2S,4R)-4-amino-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 505116
• Molecular Formular: C17H27N3O3S
• Molecular Mass: 353.47958
• Monoisotopic Mass: 353.17731274
• SMILES: N1(C(=O)c2oc(c(c2)CSCCCC)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C17H27N3O3S/c1-4-5-6-24-10-12-7-15(23-11(12)2)17(22)20-9-13(18)8-14(20)16(21)19-3/h7,13-14H,4-6,8-10,18H2,1-3H3,(H,19,21)/t13-,14+/m1/s1
• InChIKey: HFXMRZAVLUYFIH-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.87432
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0595465
• LogD (pH = 7.4): -0.8574557
• Log P: 0.8800872
• Molar Refractivity: 96.9539 cm^3
• Polarizability: 37.148087 Å^3
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.62
• LOG S: -2.31
• Polar Surface Area: 88.57 Å^2
• Rotatable Bonds: 7