(2S,4R)-4-(3,3-dimethylbutanamido)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrrolidine-2-carboxamide

• ChemBase ID: 338764
• Molecular Formular: C19H32N6O2
• Molecular Mass: 376.49638
• Monoisotopic Mass: 376.25867429
• SMILES: n12c(nnc1CCCCC2)CNC(=O)[C@H]1NC[C@@H](C1)NC(=O)CC(C)(C)C
• Canonical SMILES: O=C(CC(C)(C)C)N[C@H]1CN[C@@H](C1)C(=O)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C19H32N6O2/c1-19(2,3)10-17(26)22-13-9-14(20-11-13)18(27)21-12-16-24-23-15-7-5-4-6-8-25(15)16/h13-14,20H,4-12H2,1-3H3,(H,21,27)(H,22,26)/t13-,14+/m1/s1
• InChIKey: OTBJUSHQAKPBOY-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(3,3-dimethylbutanamido)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(3,3-dimethylbutanamido)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-[(3,3-dimethylbutanoyl)amino]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162377
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.231903
• LogD (pH = 7.4): -1.7466712
• Log P: -0.20237106
• Molar Refractivity: 103.9993 cm^3
• Polarizability: 39.92495 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.2
• LOG S: -3.09
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6