(3aR,6aR)-2-cyclopropanecarbonyl-N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 793593
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: [C@@]12(CN(C(=O)C3CC3)C[C@H]1CNC2)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2)C(=O)NCCc1nc2n(c1)cccc2)C1CC1
• InChI: InChI=1S/C20H25N5O2/c26-18(14-4-5-14)25-10-15-9-21-12-20(15,13-25)19(27)22-7-6-16-11-24-8-2-1-3-17(24)23-16/h1-3,8,11,14-15,21H,4-7,9-10,12-13H2,(H,22,27)/t15-,20-/m1/s1
• InChIKey: VCPSMKWHPJGPIO-FOIQADDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46434
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6451354
• LogD (pH = 7.4): -3.5379817
• Log P: -0.683326
• Molar Refractivity: 101.4205 cm^3
• Polarizability: 38.995792 Å^3
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.4
• LOG S: -3.07
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 5