1-methyl-9-(prop-2-en-1-yl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase ID: 732371
• Molecular Formular: C16H25N7O2
• Molecular Mass: 347.4154
• Monoisotopic Mass: 347.20697308
• SMILES: n1(nnnc1)CC(=O)N1CC2(N(CC1)C)CCN(C(=O)CC2)CC=C
• Canonical SMILES: C=CCN1CCC2(CCC1=O)CN(CCN2C)C(=O)Cn1cnnn1
• InChI: InChI=1S/C16H25N7O2/c1-3-7-21-8-6-16(5-4-14(21)24)12-22(10-9-20(16)2)15(25)11-23-13-17-18-19-23/h3,13H,1,4-12H2,2H3
• InChIKey: CBQPIPKUIOVLHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-9-(prop-2-en-1-yl)-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 1-methyl-9-(prop-2-en-1-yl)-4-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
• Synonyms: 9-allyl-1-methyl-4-(1H-tetrazol-1-ylacetyl)-1,4,9-triazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.6239612
• LogD (pH = 7.4): -1.9162362
• Log P: -1.4344888
• Molar Refractivity: 106.0584 cm^3
• Polarizability: 35.325203 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: 6
• H Donor: 0
• Log P: 0.13
• LOG S: -3.15
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 4