(3aR,6aR)-2-methanesulfonyl-5-[(1-methyl-1H-indol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 575866
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1n(c2c(c1)cccc2)C)C(=O)O
• Canonical SMILES: Cn1c(CN2C[C@H]3[C@@](C2)(CN(C3)S(=O)(=O)C)C(=O)O)cc2c1cccc2
• InChI: InChI=1S/C18H23N3O4S/c1-19-15(7-13-5-3-4-6-16(13)19)10-20-8-14-9-21(26(2,24)25)12-18(14,11-20)17(22)23/h3-7,14H,8-12H2,1-2H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: STAQIXCKJNUPDK-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-methanesulfonyl-5-[(1-methyl-1H-indol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-methanesulfonyl-5-[(1-methylindol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(1-methyl-1H-indol-2-yl)methyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1627529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.59384
• LogD (pH = 7.4): -2.611709
• Log P: -2.5932624
• Molar Refractivity: 98.0032 cm^3
• Polarizability: 39.762833 Å^3
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -5.31
• Polar Surface Area: 82.85 Å^2
• Rotatable Bonds: 3