8-(isoquinolin-1-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 427091
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: c1(N2CCC3(CC(NC3)C(=O)O)CC2)c2c(ccn1)cccc2
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1nccc2c1cccc2
• InChI: InChI=1S/C18H21N3O2/c22-17(23)15-11-18(12-20-15)6-9-21(10-7-18)16-14-4-2-1-3-13(14)5-8-19-16/h1-5,8,15,20H,6-7,9-12H2,(H,22,23)
• InChIKey: PQXSSMDUXVDIBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(isoquinolin-1-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-(isoquinolin-1-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-(1-isoquinolinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.700398
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3989848
• LogD (pH = 7.4): -0.40893435
• Log P: -0.3291434
• Molar Refractivity: 88.5642 cm^3
• Polarizability: 35.228798 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -4.93
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2