(3aR,6aR)-2-[1-(methoxymethyl)cyclobutanecarbonyl]-5-(pyridin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 331084
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: [C@]12([C@@H](CN(C(=O)C3(COC)CCC3)C1)CN(C2)c1ncccc1)C(=O)O
• Canonical SMILES: COCC1(CCC1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)c1ccccn1)C(=O)O
• InChI: InChI=1S/C19H25N3O4/c1-26-13-18(6-4-7-18)16(23)22-10-14-9-21(15-5-2-3-8-20-15)11-19(14,12-22)17(24)25/h2-3,5,8,14H,4,6-7,9-13H2,1H3,(H,24,25)/t14-,19-/m1/s1
• InChIKey: PFBNETLWPAEGTG-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[1-(methoxymethyl)cyclobutanecarbonyl]-5-(pyridin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[1-(methoxymethyl)cyclobutanecarbonyl]-5-(pyridin-2-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-{[1-(methoxymethyl)cyclobutyl]carbonyl}-5-(2-pyridinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.109464
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5787264
• LogD (pH = 7.4): -1.4953285
• Log P: -0.5362338
• Molar Refractivity: 95.6111 cm^3
• Polarizability: 36.636 Å^3
• Polar Surface Area: 82.97 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: 0.42
• LOG S: -2.18
• Polar Surface Area: 82.97 Å^2
• Rotatable Bonds: 5