8-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 327789
• Molecular Formular: C20H29N5O3
• Molecular Mass: 387.47596
• Monoisotopic Mass: 387.22703981
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCO)CCC2)nc(nc2c1CCCC2)N
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2nc(N)nc3c2CCCC3)CCC1=O
• InChI: InChI=1S/C20H29N5O3/c21-19-22-15-5-2-1-4-14(15)17(23-19)18(28)25-9-3-7-20(13-25)8-6-16(27)24(12-20)10-11-26/h26H,1-13H2,(H2,21,22,23)
• InChIKey: XERABIQWOORCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-2-(2-hydroxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.554854
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.25961176
• LogD (pH = 7.4): 0.25995287
• Log P: 0.25995722
• Molar Refractivity: 106.2273 cm^3
• Polarizability: 39.693626 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.46
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 3