1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one

• ChemBase ID: 599941
• Molecular Formular: C14H24N6O3
• Molecular Mass: 324.37876
• Monoisotopic Mass: 324.19098866
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1[C@H](COC)CCC1
• Canonical SMILES: COC[C@@H]1CCCN1C(=O)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C14H24N6O3/c1-22-11-12-3-2-4-19(12)14(21)10-20-13(15-16-17-20)9-18-5-7-23-8-6-18/h12H,2-11H2,1H3/t12-/m0/s1
• InChIKey: AMFCPWJTUULOOG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]ethanone
• Synonyms: 4-[(1-{2-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-1H-tetrazol-5-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.3291922
• LogD (pH = 7.4): -1.3144351
• Log P: -1.3142437
• Molar Refractivity: 96.4337 cm^3
• Polarizability: 32.100845 Å^3
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -1.08
• LOG S: -1.95
• Polar Surface Area: 85.61 Å^2
• Rotatable Bonds: 6