(3aR,6aR)-2-acetyl-5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 433663
• Molecular Formular: C21H27N3O4
• Molecular Mass: 385.45678
• Monoisotopic Mass: 385.20015636
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)CCC(=O)N1c2c(CCC1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C21H27N3O4/c1-15(25)23-12-17-11-22(13-21(17,14-23)20(27)28)10-8-19(26)24-9-4-6-16-5-2-3-7-18(16)24/h2-3,5,7,17H,4,6,8-14H2,1H3,(H,27,28)/t17-,21-/m1/s1
• InChIKey: VRCQUGAYFBRQAY-DYESRHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-[3-oxo-3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-[3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-[3-(3,4-dihydroquinolin-1(2H)-yl)-3-oxopropyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0682611
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5601835
• LogD (pH = 7.4): -2.561165
• Log P: -2.559337
• Molar Refractivity: 104.0167 cm^3
• Polarizability: 40.237057 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.69
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4