2-[2-(dimethylamino)ethyl]-9-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 622805
• Molecular Formular: C18H27N9O2
• Molecular Mass: 401.46608
• Monoisotopic Mass: 401.22877115
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1CCC2(CN(C(=O)CC2)CCN(C)C)CC1
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)c2c[nH]nc2n2cnnn2)CCC1=O)C
• InChI: InChI=1S/C18H27N9O2/c1-24(2)9-10-26-12-18(4-3-15(26)28)5-7-25(8-6-18)17(29)14-11-19-21-16(14)27-13-20-22-23-27/h11,13H,3-10,12H2,1-2H3,(H,19,21)
• InChIKey: GHLHJKKJJQLZDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-9-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-9-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-9-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997963
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -3.744202
• LogD (pH = 7.4): -1.9888725
• Log P: -0.889508
• Molar Refractivity: 111.0468 cm^3
• Polarizability: 39.965183 Å^3
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.82
• LOG S: -1.88
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 5