7-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 533101
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: c1(C(=O)N2CC3(OC(=O)NC3)CCC2)nc(nc2c1CCCC2)N
• Canonical SMILES: O=C1NCC2(O1)CCCN(C2)C(=O)c1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C16H21N5O3/c17-14-19-11-5-2-1-4-10(11)12(20-14)13(22)21-7-3-6-16(9-21)8-18-15(23)24-16/h1-9H2,(H,18,23)(H2,17,19,20)
• InChIKey: BLONMUDIOOBVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.520738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7682288
• LogD (pH = 7.4): 0.76856345
• Log P: 0.76857066
• Molar Refractivity: 87.0759 cm^3
• Polarizability: 32.446182 Å^3
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.95
• LOG S: -2.43
• Polar Surface Area: 110.44 Å^2
• Rotatable Bonds: 1