2-oxo-8-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 526831
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CCC(=O)N1Cc3c(CC1)cccc3)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)CCC(=O)N1CCc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c25-18-13-17(20(27)28)21(22-18)7-11-23(12-8-21)9-6-19(26)24-10-5-15-3-1-2-4-16(15)14-24/h1-4,17H,5-14H2,(H,22,25)(H,27,28)
• InChIKey: DUDAUMQNDHTPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-8-[3-oxo-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[3-(3,4-dihydroisoquinolin-2(1H)-yl)-3-oxopropyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7578864
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8661103
• LogD (pH = 7.4): -2.87011
• Log P: -2.861993
• Molar Refractivity: 104.0063 cm^3
• Polarizability: 40.24611 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -2.47
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4