(3S)-1,3-dimethyl-4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one

• ChemBase ID: 645802
• Molecular Formular: C14H23N7O2
• Molecular Mass: 321.37812
• Monoisotopic Mass: 321.19132301
• SMILES: n1(c(nnn1)CN1CCCC1)CC(=O)N1[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: O=C(N1CCN(C(=O)[C@@H]1C)C)Cn1nnnc1CN1CCCC1
• InChI: InChI=1S/C14H23N7O2/c1-11-14(23)18(2)7-8-20(11)13(22)10-21-12(15-16-17-21)9-19-5-3-4-6-19/h11H,3-10H2,1-2H3/t11-/m0/s1
• InChIKey: GDTFTPKGPNUMFV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1,3-dimethyl-4-{2-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• IUPAC Traditional name: (3S)-1,3-dimethyl-4-{2-[5-(pyrrolidin-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}piperazin-2-one
• Synonyms: (3S)-1,3-dimethyl-4-{[5-(1-pyrrolidinylmethyl)-1H-tetrazol-1-yl]acetyl}-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.4889772
• LogD (pH = 7.4): -1.6290109
• Log P: -1.5929027
• Molar Refractivity: 96.8706 cm^3
• Polarizability: 31.913422 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.52
• LOG S: 2.0
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4