(3aS,6aS)-2-(cyclopropylmethyl)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 744068
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)Cc1cnc(nc1)NCC)C(=O)O
• Canonical SMILES: CCNc1ncc(cn1)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C18H25N5O3/c1-2-19-17-20-5-13(6-21-17)7-22-9-14-15(24)23(8-12-3-4-12)11-18(14,10-22)16(25)26/h5-6,12,14H,2-4,7-11H2,1H3,(H,25,26)(H,19,20,21)/t14-,18-/m0/s1
• InChIKey: VAJNOLZOEAUJPK-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(cyclopropylmethyl)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(cyclopropylmethyl)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylmethyl)-5-{[2-(ethylamino)pyrimidin-5-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8421485
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.8528662
• LogD (pH = 7.4): -2.874786
• Log P: -2.8529685
• Molar Refractivity: 97.4382 cm^3
• Polarizability: 36.578556 Å^3
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.66
• LOG S: -2.38
• Polar Surface Area: 98.66 Å^2
• Rotatable Bonds: 7