4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-dihydroquinazolin-2-one

• ChemBase ID: 787136
• Molecular Formular: C20H20N4O3
• Molecular Mass: 364.3978
• Monoisotopic Mass: 364.15354052
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)N)c2cc(OC)ccc2)nc(=O)[nH]c2c1cccc2
• Canonical SMILES: COc1cccc(c1)[C@H]1CN(C[C@@H]1N)C(=O)c1nc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H20N4O3/c1-27-13-6-4-5-12(9-13)15-10-24(11-16(15)21)19(25)18-14-7-2-3-8-17(14)22-20(26)23-18/h2-9,15-16H,10-11,21H2,1H3,(H,22,23,26)/t15-,16+/m1/s1
• InChIKey: JLVPGMIRNAFGJJ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1,2-dihydroquinazolin-2-one
• IUPAC Traditional name: 4-[(3R,4S)-3-amino-4-(3-methoxyphenyl)pyrrolidine-1-carbonyl]-1H-quinazolin-2-one
• Synonyms: 4-{[(3R*,4S*)-3-amino-4-(3-methoxyphenyl)pyrrolidin-1-yl]carbonyl}quinazolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.098848
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.674249
• LogD (pH = 7.4): -0.33782086
• Log P: 0.93385845
• Molar Refractivity: 101.8591 cm^3
• Polarizability: 38.51938 Å^3
• Polar Surface Area: 97.02 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: 0.81
• LOG S: -2.55
• Polar Surface Area: 101.31 Å^2
• Rotatable Bonds: 3