2-methyl-8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 570813
• Molecular Formular: C18H22N6O3
• Molecular Mass: 370.40568
• Monoisotopic Mass: 370.17533859
• SMILES: c1(nnn[nH]1)c1c(C(=O)N2CCC3(CN(C(C(=O)O)C3)C)CC2)cccc1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C18H22N6O3/c1-23-11-18(10-14(23)17(26)27)6-8-24(9-7-18)16(25)13-5-3-2-4-12(13)15-19-21-22-20-15/h2-5,14H,6-11H2,1H3,(H,26,27)(H,19,20,21,22)
• InChIKey: SRJNWSUAHXVMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-8-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-methyl-8-[2-(1H-tetrazol-5-yl)benzoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4226987
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.2836547
• LogD (pH = 7.4): -3.7002318
• Log P: -2.1321237
• Molar Refractivity: 111.0575 cm^3
• Polarizability: 37.551315 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.83
• LOG S: -4.57
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 3