N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 660721
• Molecular Formular: C16H28N6O2
• Molecular Mass: 336.43252
• Monoisotopic Mass: 336.22737417
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N[C@H]1CN(C[C@@H]1O)C(C)C
• InChI: InChI=1S/C16H28N6O2/c1-10(2)21-7-13(15(23)9-21)18-16(24)14-8-22(20-19-14)12-5-3-11(17)4-6-12/h8,10-13,15,23H,3-7,9,17H2,1-2H3,(H,18,24)/t11-,12+,13-,15-/m0/s1
• InChIKey: VNGKJTZJHJRUOT-XFMPKHEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(cis-4-aminocyclohexyl)-N-[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.804928
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.453262
• LogD (pH = 7.4): -3.438218
• Log P: -0.32748958
• Molar Refractivity: 102.1129 cm^3
• Polarizability: 35.21631 Å^3
• Polar Surface Area: 109.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.46
• LOG S: -1.72
• Polar Surface Area: 109.3 Å^2
• Rotatable Bonds: 4