(1R,3S)-7-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 662347
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OCC)O)CC2)nc(nc2c1CCCC2)N
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1nc(N)nc2c1CCCC2)O
• InChI: InChI=1S/C19H28N4O3/c1-2-26-15-11-14(24)19(15)7-9-23(10-8-19)17(25)16-12-5-3-4-6-13(12)21-18(20)22-16/h14-15,24H,2-11H2,1H3,(H2,20,21,22)/t14-,15+/m1/s1
• InChIKey: AAYWXZGGEGUINX-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-3-ethoxy-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)carbonyl]-3-ethoxy-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.679229
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7930558
• LogD (pH = 7.4): 0.7933975
• Log P: 0.7934019
• Molar Refractivity: 99.3786 cm^3
• Polarizability: 37.31946 Å^3
• Polar Surface Area: 101.57 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: 1.12
• LOG S: -2.79
• Polar Surface Area: 101.57 Å^2
• Rotatable Bonds: 3