3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propanoic acid

• ChemBase ID: 715624
• Molecular Formular: C18H26N2O2
• Molecular Mass: 302.41124
• Monoisotopic Mass: 302.19942808
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(CCC(=O)O)CC2
• Canonical SMILES: OC(=O)CCN1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C18H26N2O2/c1-19-14-16(15-5-3-2-4-6-15)13-18(19)8-11-20(12-9-18)10-7-17(21)22/h2-6,16H,7-14H2,1H3,(H,21,22)
• InChIKey: GVBTWZLOPQDTKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propanoic acid
• IUPAC Traditional name: 3-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}propanoic acid
• Synonyms: 3-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7684422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2811222
• LogD (pH = 7.4): -1.5398844
• Log P: -1.0100224
• Molar Refractivity: 88.2204 cm^3
• Polarizability: 34.45587 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.52
• LOG S: -5.63
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4