(3aS,6aS)-2-(dimethylcarbamoyl)-5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 548398
• Molecular Formular: C15H25N7O3
• Molecular Mass: 351.4041
• Monoisotopic Mass: 351.2018877
• SMILES: [C@@]12([C@H](CN(C(=O)N(C)C)C1)CN(C2)CCCn1nnnc1C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)CCCn1nnnc1C)C(=O)O)N(C)C
• InChI: InChI=1S/C15H25N7O3/c1-11-16-17-18-22(11)6-4-5-20-7-12-8-21(14(25)19(2)3)10-15(12,9-20)13(23)24/h12H,4-10H2,1-3H3,(H,23,24)/t12-,15-/m0/s1
• InChIKey: UAVQMDSMHLDLRA-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(dimethylcarbamoyl)-5-[3-(5-methyl-1,2,3,4-tetrazol-1-yl)propyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(dimethylamino)carbonyl]-5-[3-(5-methyl-1H-tetrazol-1-yl)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0201488
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -4.5798984
• LogD (pH = 7.4): -4.5808206
• Log P: -4.5791416
• Molar Refractivity: 103.2707 cm^3
• Polarizability: 34.092766 Å^3
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.49
• LOG S: -2.65
• Polar Surface Area: 107.69 Å^2
• Rotatable Bonds: 5