8-(3,4-dimethylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 593651
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1cc(c(cc1)C)C)CC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H26N2O3/c1-13-4-5-15(10-14(13)2)17(22)21-8-6-19(7-9-21)11-16(18(23)24)20(3)12-19/h4-5,10,16H,6-9,11-12H2,1-3H3,(H,23,24)
• InChIKey: QWRDYXUXOPPFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,4-dimethylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(3,4-dimethylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(3,4-dimethylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3491557
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35078883
• LogD (pH = 7.4): -0.35161334
• Log P: -0.35079482
• Molar Refractivity: 93.7777 cm^3
• Polarizability: 35.690437 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -4.71
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2