1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one

• ChemBase ID: 569966
• Molecular Formular: C18H28N6O2
• Molecular Mass: 360.45392
• Monoisotopic Mass: 360.22737417
• SMILES: c1(n(nnn1)CCCC(=O)N1C[C@H]2[C@@H](C1)CC=CC2)CN1CCOCC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H28N6O2/c25-18(23-12-15-4-1-2-5-16(15)13-23)6-3-7-24-17(19-20-21-24)14-22-8-10-26-11-9-22/h1-2,15-16H,3-14H2/t15-,16+
• InChIKey: LACTUOUJYFFCAP-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butan-1-one
• Synonyms: (3aR*,7aS*)-2-{4-[5-(morpholin-4-ylmethyl)-1H-tetrazol-1-yl]butanoyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.05618459
• LogD (pH = 7.4): -0.008568
• Log P: -0.00792587
• Molar Refractivity: 112.634 cm^3
• Polarizability: 37.73184 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.81
• LOG S: -2.52
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6