(3aS,6aS)-2-cycloheptyl-5-(3-methoxypropanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 702027
• Molecular Formular: C18H30N2O4
• Molecular Mass: 338.4418
• Monoisotopic Mass: 338.22055745
• SMILES: [C@@]12([C@H](CN(C1)C(=O)CCOC)CN(C2)C1CCCCCC1)C(=O)O
• Canonical SMILES: COCCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCCCC1)C(=O)O
• InChI: InChI=1S/C18H30N2O4/c1-24-9-8-16(21)20-11-14-10-19(12-18(14,13-20)17(22)23)15-6-4-2-3-5-7-15/h14-15H,2-13H2,1H3,(H,22,23)/t14-,18-/m0/s1
• InChIKey: AIGOYURXGMNZMC-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cycloheptyl-5-(3-methoxypropanoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cycloheptyl-5-(3-methoxypropanoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-cycloheptyl-5-(3-methoxypropanoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5613582
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7543186
• LogD (pH = 7.4): -1.7502623
• Log P: -1.7502748
• Molar Refractivity: 90.6969 cm^3
• Polarizability: 35.669937 Å^3
• Polar Surface Area: 70.08 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: 2.24
• LOG S: -3.58
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5