1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(furan-2-carbonyl)-1,4-diazepane

• ChemBase ID: 472047
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: [C@@]12(C(=O)N3CCN(C(=O)c4occc4)CCC3)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N1CCCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C18H26N4O3/c1-20-11-14-10-19-12-18(14,13-20)17(24)22-6-3-5-21(7-8-22)16(23)15-4-2-9-25-15/h2,4,9,14,19H,3,5-8,10-13H2,1H3/t14-,18-/m1/s1
• InChIKey: QVFXWSGDVJNJLZ-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,6aR)-2-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(furan-2-carbonyl)-1,4-diazepane
• IUPAC Traditional name: 1-[(3aR,6aR)-2-methyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carbonyl]-4-(furan-2-carbonyl)-1,4-diazepane
• Synonyms: (3aR*,6aR*)-3a-{[4-(2-furoyl)-1,4-diazepan-1-yl]carbonyl}-2-methyloctahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.806777
• LogD (pH = 7.4): -4.786877
• Log P: -1.247207
• Molar Refractivity: 94.2267 cm^3
• Polarizability: 36.084175 Å^3
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.18
• LOG S: -3.19
• Polar Surface Area: 69.03 Å^2
• Rotatable Bonds: 2