N-[(3S,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide

• ChemBase ID: 630527
• Molecular Formular: C14H24N4O3S2
• Molecular Mass: 360.49536
• Monoisotopic Mass: 360.12898265
• SMILES: S(=O)(=O)(N[C@H]1[C@@H](CN(C(=O)CCc2nc(sc2)N)C1)C(C)C)C
• Canonical SMILES: Nc1scc(n1)CCC(=O)N1C[C@H]([C@@H](C1)NS(=O)(=O)C)C(C)C
• InChI: InChI=1S/C14H24N4O3S2/c1-9(2)11-6-18(7-12(11)17-23(3,20)21)13(19)5-4-10-8-22-14(15)16-10/h8-9,11-12,17H,4-7H2,1-3H3,(H2,15,16)/t11-,12+/m0/s1
• InChIKey: FDPGTRPDAHENKL-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(propan-2-yl)pyrrolidin-3-yl]methanesulfonamide
• IUPAC Traditional name: N-[(3S,4R)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-isopropylpyrrolidin-3-yl]methanesulfonamide
• Synonyms: N-{(3S*,4R*)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-isopropyl-3-pyrrolidinyl}methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.402523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30110437
• LogD (pH = 7.4): -0.24119157
• Log P: -0.23998013
• Molar Refractivity: 89.6677 cm^3
• Polarizability: 35.39812 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.19
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 5