2-acetyl-8-(3-methoxy-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 682500
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)c1c(c(OC)ccc1)C)CC2)C(=O)C
• Canonical SMILES: COc1cccc(c1C)C(=O)N1CCC2(CC1)CC(N(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C20H26N2O5/c1-13-15(5-4-6-17(13)27-3)18(24)21-9-7-20(8-10-21)11-16(19(25)26)22(12-20)14(2)23/h4-6,16H,7-12H2,1-3H3,(H,25,26)
• InChIKey: BMACNNJXRPRLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetyl-8-(3-methoxy-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-acetyl-8-(3-methoxy-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-acetyl-8-(3-methoxy-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5934076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9660385
• LogD (pH = 7.4): -2.4096384
• Log P: 0.93569714
• Molar Refractivity: 99.4709 cm^3
• Polarizability: 38.029762 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.73
• LOG S: -2.55
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3