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

• ChemBase ID: 334137
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: [C@@]12([C@H](CN(C1)Cc1cc3c(n(cc3)C)cc1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc2c(c1)ccn2C)C(=O)O
• InChI: InChI=1S/C18H23N3O2/c1-19-9-15-10-21(12-18(15,11-19)17(22)23)8-13-3-4-16-14(7-13)5-6-20(16)2/h3-7,15H,8-12H2,1-2H3,(H,22,23)/t15-,18-/m0/s1
• InChIKey: PHHOJINFDYCDQR-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8268113
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5431678
• LogD (pH = 7.4): -1.8055569
• Log P: -1.2784717
• Molar Refractivity: 90.2535 cm^3
• Polarizability: 35.974865 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -5.26
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 3