2-acetyl-8-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 683077
• Molecular Formular: C16H25N5O3
• Molecular Mass: 335.4014
• Monoisotopic Mass: 335.19573969
• SMILES: c1(n(c(nn1)C)C)CN1CCC2(CN(C(C(=O)O)C2)C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)Cc1nnc(n1C)C
• InChI: InChI=1S/C16H25N5O3/c1-11-17-18-14(19(11)3)9-20-6-4-16(5-7-20)8-13(15(23)24)21(10-16)12(2)22/h13H,4-10H2,1-3H3,(H,23,24)
• InChIKey: HMXMCOPVNDJDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4587154
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.1315646
• LogD (pH = 7.4): -4.480168
• Log P: -4.1326423
• Molar Refractivity: 89.4728 cm^3
• Polarizability: 33.75553 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.85
• LOG S: -2.23
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 3