2-[(3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 510837
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CN2CC3(CC2C(=O)O)CCNCC3)cc(c1)OC
• InChI: InChI=1S/C18H26N2O4/c1-23-14-7-13(8-15(9-14)24-2)11-20-12-18(3-5-19-6-4-18)10-16(20)17(21)22/h7-9,16,19H,3-6,10-12H2,1-2H3,(H,21,22)
• InChIKey: KPIKRJKOAWDJQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-[(3,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(3,5-dimethoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4559859
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -4.5592313
• LogD (pH = 7.4): -3.2784917
• Log P: -1.4206522
• Molar Refractivity: 90.9979 cm^3
• Polarizability: 35.89202 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.02
• LOG S: -4.58
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5