1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-one

• ChemBase ID: 523883
• Molecular Formular: C18H24N6O
• Molecular Mass: 340.42276
• Monoisotopic Mass: 340.20115942
• SMILES: n1c(nnn1CCC(=O)N1C[C@H]2N(CCC1)CCC2)c1ccccc1
• Canonical SMILES: O=C(N1CCCN2[C@H](C1)CCC2)CCn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C18H24N6O/c25-17(23-12-5-11-22-10-4-8-16(22)14-23)9-13-24-20-18(19-21-24)15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14H2/t16-/m0/s1
• InChIKey: VOMSHZPXPRKOHX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(9aS)-octahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(9aS)-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(5-phenyl-1,2,3,4-tetrazol-2-yl)propan-1-one
• Synonyms: (9aS)-2-[3-(5-phenyl-2H-tetrazol-2-yl)propanoyl]octahydro-1H-pyrrolo[1,2-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.6419419
• LogD (pH = 7.4): -0.48708722
• Log P: 1.918605
• Molar Refractivity: 119.1625 cm^3
• Polarizability: 37.193863 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.12
• LOG S: -3.49
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4