(2S,4S)-4-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-ethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide

• ChemBase ID: 422061
• Molecular Formular: C18H25N3O4S
• Molecular Mass: 379.4738
• Monoisotopic Mass: 379.1565773
• SMILES: N1(C(=O)c2cocc2)[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CSCC1CC1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccoc1)NC(=O)CSCC1CC1
• InChI: InChI=1S/C18H25N3O4S/c1-2-19-17(23)15-7-14(20-16(22)11-26-10-12-3-4-12)8-21(15)18(24)13-5-6-25-9-13/h5-6,9,12,14-15H,2-4,7-8,10-11H2,1H3,(H,19,23)(H,20,22)/t14-,15-/m0/s1
• InChIKey: QBQQCHRVRCQPTF-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-ethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-{2-[(cyclopropylmethyl)sulfanyl]acetamido}-N-ethyl-1-(furan-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-({[(cyclopropylmethyl)thio]acetyl}amino)-N-ethyl-1-(3-furoyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.490658
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13540335
• LogD (pH = 7.4): 0.13540334
• Log P: 0.13540336
• Molar Refractivity: 99.1722 cm^3
• Polarizability: 38.076042 Å^3
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.25
• LOG S: -3.06
• Polar Surface Area: 91.65 Å^2
• Rotatable Bonds: 8