N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide

• ChemBase ID: 447285
• Molecular Formular: C17H30N6O2
• Molecular Mass: 350.4591
• Monoisotopic Mass: 350.24302423
• SMILES: n1nn(cn1)CCCC(=O)N[C@H]1CN(C[C@@H]1CCC)C1CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CCCn1cnnn1)C1CCOCC1
• InChI: InChI=1S/C17H30N6O2/c1-2-4-14-11-22(15-6-9-25-10-7-15)12-16(14)19-17(24)5-3-8-23-13-18-20-21-23/h13-16H,2-12H2,1H3,(H,19,24)/t14-,16-/m0/s1
• InChIKey: LZGLSURQRDIPGS-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC Traditional name: N-[(3R,4S)-1-(oxan-4-yl)-4-propylpyrrolidin-3-yl]-4-(1,2,3,4-tetrazol-1-yl)butanamide
• Synonyms: N-[(3R*,4S*)-4-propyl-1-(tetrahydro-2H-pyran-4-yl)-3-pyrrolidinyl]-4-(1H-tetrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.485147
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.312143
• LogD (pH = 7.4): -2.0168138
• Log P: 0.069595784
• Molar Refractivity: 108.4721 cm^3
• Polarizability: 36.864025 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.28
• LOG S: -3.7
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8