2-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-7-(propan-2-yl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 540216
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: C12(C(=O)N(C(C)C)CCC2)CN(C(=O)c2nc(nc3c2CCCC3)N)CC1
• Canonical SMILES: CC(N1CCCC2(C1=O)CCN(C2)C(=O)c1nc(N)nc2c1CCCC2)C
• InChI: InChI=1S/C20H29N5O2/c1-13(2)25-10-5-8-20(18(25)27)9-11-24(12-20)17(26)16-14-6-3-4-7-15(14)22-19(21)23-16/h13H,3-12H2,1-2H3,(H2,21,22,23)
• InChIKey: HZGSTRVTJZVPAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.915018
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6345553
• LogD (pH = 7.4): 1.6348962
• Log P: 1.6349005
• Molar Refractivity: 104.7072 cm^3
• Polarizability: 39.04102 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -3.41
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 2