(3aR,6aR)-2-ethyl-5-{[(4-methoxyphenyl)methyl]carbamoyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 516222
• Molecular Formular: C18H25N3O4
• Molecular Mass: 347.4088
• Monoisotopic Mass: 347.1845063
• SMILES: [C@]12([C@@H](CN(C1)C(=O)NCc1ccc(cc1)OC)CN(C2)CC)C(=O)O
• Canonical SMILES: CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)NCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C18H25N3O4/c1-3-20-9-14-10-21(12-18(14,11-20)16(22)23)17(24)19-8-13-4-6-15(25-2)7-5-13/h4-7,14H,3,8-12H2,1-2H3,(H,19,24)(H,22,23)/t14-,18-/m1/s1
• InChIKey: ZOSVVNQAVWZHOY-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-ethyl-5-{[(4-methoxyphenyl)methyl]carbamoyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-ethyl-5-{[(4-methoxyphenyl)methyl]carbamoyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-ethyl-5-{[(4-methoxybenzyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.27638
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.244884
• LogD (pH = 7.4): -2.244977
• Log P: -2.243478
• Molar Refractivity: 93.3267 cm^3
• Polarizability: 36.060482 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.57
• LOG S: -3.07
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5