(3aR,6aS)-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide

• ChemBase ID: 334088
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1(C(=O)Nc2ccc(CCc3ncccc3)cc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Nc1ccc(cc1)CCc1ccccn1
• InChI: InChI=1S/C20H24N4O/c25-20(24-13-16-11-21-12-17(16)14-24)23-19-8-5-15(6-9-19)4-7-18-3-1-2-10-22-18/h1-3,5-6,8-10,16-17,21H,4,7,11-14H2,(H,23,25)/t16-,17+
• InChIKey: OLULWIFQXXITHH-CALCHBBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-octahydropyrrolo[3,4-c]pyrrole-2-carboxamide
• IUPAC Traditional name: (3aR,6aS)-N-{4-[2-(pyridin-2-yl)ethyl]phenyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
• Synonyms: (3aR*,6aS*)-N-[4-(2-pyridin-2-ylethyl)phenyl]hexahydropyrrolo[3,4-c]pyrrole-2(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720809
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8607829
• LogD (pH = 7.4): -1.4279326
• Log P: 1.707144
• Molar Refractivity: 99.4634 cm^3
• Polarizability: 37.845467 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.46
• LOG S: -1.6
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 4