(3aR,6aS)-2-(cyclopropylmethyl)-5-(ethylcarbamoyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 854629
• Molecular Formular: C14H21N3O4
• Molecular Mass: 295.33424
• Monoisotopic Mass: 295.15320617
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)C(=O)NCC)C(=O)O
• Canonical SMILES: CCNC(=O)N1C[C@@H]2[C@](C1)(CN(C2=O)CC1CC1)C(=O)O
• InChI: InChI=1S/C14H21N3O4/c1-2-15-13(21)17-6-10-11(18)16(5-9-3-4-9)7-14(10,8-17)12(19)20/h9-10H,2-8H2,1H3,(H,15,21)(H,19,20)/t10-,14+/m0/s1
• InChIKey: NIOPODYBPJWDSW-IINYFYTJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2243137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.253795
• LogD (pH = 7.4): -3.974858
• Log P: -0.9580893
• Molar Refractivity: 73.8661 cm^3
• Polarizability: 28.53025 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.6
• LOG S: -1.87
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4