2-[2-(dimethylamino)ethyl]-8-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 327421
• Molecular Formular: C18H31N7O2
• Molecular Mass: 377.48444
• Monoisotopic Mass: 377.25392327
• SMILES: n1nn(cn1)CCCC(=O)N1CC2(CN(C(=O)CC2)CCN(C)C)CCC1
• Canonical SMILES: CN(CCN1CC2(CCCN(C2)C(=O)CCCn2cnnn2)CCC1=O)C
• InChI: InChI=1S/C18H31N7O2/c1-22(2)11-12-24-14-18(8-6-17(24)27)7-4-9-23(13-18)16(26)5-3-10-25-15-19-20-21-25/h15H,3-14H2,1-2H3
• InChIKey: KMXVAVRKLCVPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-8-[4-(1H-1,2,3,4-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-8-[4-(1,2,3,4-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-8-[4-(1H-tetrazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -3.7988036
• LogD (pH = 7.4): -2.0434892
• Log P: -0.9441262
• Molar Refractivity: 115.7164 cm^3
• Polarizability: 39.23688 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.07
• LOG S: -3.2
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7