1-[(3aR,6aR)-2-cyclopropanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(propan-2-yl)-1,4-diazepane

• ChemBase ID: 499331
• Molecular Formular: C19H32N4O2
• Molecular Mass: 348.48298
• Monoisotopic Mass: 348.25252628
• SMILES: [C@]12(C(=O)N3CCN(C(C)C)CCC3)CN(C(=O)C3CC3)C[C@H]1CNC2
• Canonical SMILES: CC(N1CCCN(CC1)C(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)C1CC1)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)21-6-3-7-22(9-8-21)18(25)19-12-20-10-16(19)11-23(13-19)17(24)15-4-5-15/h14-16,20H,3-13H2,1-2H3/t16-,19-/m1/s1
• InChIKey: HRMMXYGKJVBHGO-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,6aR)-2-cyclopropanecarbonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(propan-2-yl)-1,4-diazepane
• IUPAC Traditional name: 1-[(3aR,6aR)-2-cyclopropanecarbonyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-isopropyl-1,4-diazepane
• Synonyms: (3aR*,6aR*)-2-(cyclopropylcarbonyl)-3a-[(4-isopropyl-1,4-diazepan-1-yl)carbonyl]octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.622329
• LogD (pH = 7.4): -4.450606
• Log P: -0.608449
• Molar Refractivity: 97.7319 cm^3
• Polarizability: 38.284435 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.87
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 3