(2S,4S)-4-(4-{2-[(3-chlorophenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 695489
• Molecular Formular: C18H23ClN6O2
• Molecular Mass: 390.86722
• Monoisotopic Mass: 390.15710169
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)c1cc(Cl)ccc1)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)c1cccc(c1)Cl)(C)C
• InChI: InChI=1S/C18H23ClN6O2/c1-18(2,22-16(26)11-5-4-6-12(19)7-11)15-10-25(24-23-15)13-8-14(21-9-13)17(27)20-3/h4-7,10,13-14,21H,8-9H2,1-3H3,(H,20,27)(H,22,26)/t13-,14-/m0/s1
• InChIKey: YSGMYZTYEUBSGO-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(4-{2-[(3-chlorophenyl)formamido]propan-2-yl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(4-{2-[(3-chlorophenyl)formamido]propan-2-yl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(4-{1-[(3-chlorobenzoyl)amino]-1-methylethyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.432738
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8845987
• LogD (pH = 7.4): -0.49022764
• Log P: 1.1965377
• Molar Refractivity: 113.2357 cm^3
• Polarizability: 39.194523 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.3
• LOG S: -3.62
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5