methyl 2-{[(3aR,6aR)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-2-methylpropanoate

• ChemBase ID: 352549
• Molecular Formular: C17H29N3O3
• Molecular Mass: 323.43046
• Monoisotopic Mass: 323.2208918
• SMILES: [C@]12(C(=O)NC(C(=O)OC)(C)C)CN(C[C@H]1CNC2)C1CCCC1
• Canonical SMILES: COC(=O)C(NC(=O)[C@]12CNC[C@@H]2CN(C1)C1CCCC1)(C)C
• InChI: InChI=1S/C17H29N3O3/c1-16(2,15(22)23-3)19-14(21)17-10-18-8-12(17)9-20(11-17)13-6-4-5-7-13/h12-13,18H,4-11H2,1-3H3,(H,19,21)/t12-,17-/m1/s1
• InChIKey: ZCFGEJAEEMZCGB-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[(3aR,6aR)-2-cyclopentyl-octahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-2-methylpropanoate
• IUPAC Traditional name: methyl 2-{[(3aR,6aR)-2-cyclopentyl-hexahydropyrrolo[3,4-c]pyrrol-3a-yl]formamido}-2-methylpropanoate
• Synonyms: methyl 2-({[(3aR*,6aR*)-2-cyclopentylhexahydropyrrolo[3,4-c]pyrrol-3a(1H)-yl]carbonyl}amino)-2-methylpropanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.608945
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.9768763
• LogD (pH = 7.4): -4.305168
• Log P: 0.21089482
• Molar Refractivity: 87.556 cm^3
• Polarizability: 34.895134 Å^3
• Polar Surface Area: 70.67 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: 2.89
• LOG S: -4.03
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5