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

• ChemBase ID: 416122
• Molecular Formular: C19H29N5O3
• Molecular Mass: 375.46526
• Monoisotopic Mass: 375.22703981
• SMILES: [C@]12([C@@H](CN(C1)Cc1cnc(nc1)N1CCCC1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cnc(nc1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C19H29N5O3/c1-27-7-6-22-11-16-12-23(14-19(16,13-22)17(25)26)10-15-8-20-18(21-9-15)24-4-2-3-5-24/h8-9,16H,2-7,10-14H2,1H3,(H,25,26)/t16-,19-/m1/s1
• InChIKey: DLXAUPXCPDYIAQ-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-methoxyethyl)-5-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-methoxyethyl)-5-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(2-methoxyethyl)-5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2469058
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -3.8026154
• LogD (pH = 7.4): -2.4707985
• Log P: -2.378239
• Molar Refractivity: 103.8937 cm^3
• Polarizability: 39.40109 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.72
• LOG S: -4.62
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 7