1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 555678
• Molecular Formular: C18H32N4O3
• Molecular Mass: 352.47168
• Monoisotopic Mass: 352.2474409
• SMILES: [C@]12(C(=O)N3CCN(CCC3)CCC)CN(C(=O)COC)C[C@H]1CNC2
• Canonical SMILES: CCCN1CCCN(CC1)C(=O)[C@]12CNC[C@@H]2CN(C1)C(=O)COC
• InChI: InChI=1S/C18H32N4O3/c1-3-5-20-6-4-7-21(9-8-20)17(24)18-13-19-10-15(18)11-22(14-18)16(23)12-25-2/h15,19H,3-14H2,1-2H3/t15-,18-/m1/s1
• InChIKey: AIEAJPWMCBBWSN-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(3aR,6aR)-3a-(4-propyl-1,4-diazepane-1-carbonyl)-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methoxyethanone
• Synonyms: (3aR*,6aR*)-2-(methoxyacetyl)-3a-[(4-propyl-1,4-diazepan-1-yl)carbonyl]octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.823528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -7.502647
• LogD (pH = 7.4): -5.335073
• Log P: -1.4564193
• Molar Refractivity: 96.8913 cm^3
• Polarizability: 37.878532 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.69
• LOG S: -4.06
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5