(3S)-1-ethyl-3-methyl-4-{4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one

• ChemBase ID: 356848
• Molecular Formular: C17H29N7O3
• Molecular Mass: 379.45726
• Monoisotopic Mass: 379.23318782
• SMILES: c1(n(nnn1)CCCC(=O)N1[C@H](C(=O)N(CC1)CC)C)CN1CCOCC1
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)CCCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C17H29N7O3/c1-3-22-7-8-23(14(2)17(22)26)16(25)5-4-6-24-15(18-19-20-24)13-21-9-11-27-12-10-21/h14H,3-13H2,1-2H3/t14-/m0/s1
• InChIKey: MQRGPSFCCWLOOM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-ethyl-3-methyl-4-{4-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one
• IUPAC Traditional name: (3S)-1-ethyl-3-methyl-4-{4-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]butanoyl}piperazin-2-one
• Synonyms: (3S*)-1-ethyl-3-methyl-4-{4-[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]butanoyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.3829772
• LogD (pH = 7.4): -1.3353608
• Log P: -1.3347187
• Molar Refractivity: 112.6071 cm^3
• Polarizability: 38.134274 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.7
• LOG S: 1.53
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6