N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 618491
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(Cc3oc(cc3)C)C2)C(=O)NCC)c(nns1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccc(o1)C)NC(=O)c1snnc1C
• InChI: InChI=1S/C17H23N5O3S/c1-4-18-16(23)14-7-12(19-17(24)15-11(3)20-21-26-15)8-22(14)9-13-6-5-10(2)25-13/h5-6,12,14H,4,7-9H2,1-3H3,(H,18,23)(H,19,24)/t12-,14+/m1/s1
• InChIKey: NOFIMJGDQNXMPM-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(5-methylfuran-2-yl)methyl]pyrrolidin-3-yl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: (4R)-N-ethyl-1-[(5-methyl-2-furyl)methyl]-4-{[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.621737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.03521001
• LogD (pH = 7.4): 0.30776572
• Log P: 0.31471786
• Molar Refractivity: 98.743 cm^3
• Polarizability: 36.947067 Å^3
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.19
• LOG S: -3.42
• Polar Surface Area: 100.36 Å^2
• Rotatable Bonds: 6