N-[(3R,4S)-4-(propan-2-yl)-1-[3-(1H-1,2,3,4-tetrazol-1-yl)propyl]pyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 703096
• Molecular Formular: C17H30N6O2
• Molecular Mass: 350.4591
• Monoisotopic Mass: 350.24302423
• SMILES: n1nn(cn1)CCCN1C[C@@H]([C@@H](NC(=O)C2CCOCC2)C1)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCOCC1)CCCn1cnnn1)C
• InChI: InChI=1S/C17H30N6O2/c1-13(2)15-10-22(6-3-7-23-12-18-20-21-23)11-16(15)19-17(24)14-4-8-25-9-5-14/h12-16H,3-11H2,1-2H3,(H,19,24)/t15-,16+/m1/s1
• InChIKey: UJUDIPFXMYBLQS-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.427645
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2057278
• LogD (pH = 7.4): -1.6513493
• Log P: 0.03329774
• Molar Refractivity: 108.696 cm^3
• Polarizability: 36.78654 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.41
• LOG S: -2.11
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7