5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 745444
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1[C@H]3[C@@H](CC1)CNC3)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C18H25N5O2/c1-22-15-4-3-12(9-14(15)21-18(22)20-6-8-25-2)17(24)23-7-5-13-10-19-11-16(13)23/h3-4,9,13,16,19H,5-8,10-11H2,1-2H3,(H,20,21)/t13-,16+/m0/s1
• InChIKey: KMMXLALCFJCBJZ-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-N-(2-methoxyethyl)-1-methyl-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: 5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-N-(2-methoxyethyl)-1-methyl-1,3-benzodiazol-2-amine
• Synonyms: 5-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-N-(2-methoxyethyl)-1-methyl-1H-benzimidazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3178716
• LogD (pH = 7.4): -2.38343
• Log P: 0.48081425
• Molar Refractivity: 97.4234 cm^3
• Polarizability: 37.70668 Å^3
• Polar Surface Area: 71.42 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: -0.68
• LOG S: -2.43
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5