N-[(3S,4R)-4-(propan-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide

• ChemBase ID: 357681
• Molecular Formular: C14H24N6O2
• Molecular Mass: 308.37936
• Monoisotopic Mass: 308.19607404
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C(=O)CCCn1nnnc1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C14H24N6O2/c1-10(2)12-7-19(8-13(12)16-11(3)21)14(22)5-4-6-20-9-15-17-18-20/h9-10,12-13H,4-8H2,1-3H3,(H,16,21)/t12-,13+/m0/s1
• InChIKey: MSWXWFZUNCCPDH-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]pyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-4-isopropyl-1-[4-(1H-tetrazol-1-yl)butanoyl]-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.397591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8222459
• LogD (pH = 7.4): -0.82224554
• Log P: -0.82224554
• Molar Refractivity: 94.2154 cm^3
• Polarizability: 31.097967 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.35
• LOG S: -2.46
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6