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

• ChemBase ID: 391616
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: [C@]12([C@@H](CN(C1)Cc1c3c([nH]cc3)ccc1)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cccc2c1cc[nH]2)C(=O)O
• InChI: InChI=1S/C18H23N3O3/c22-7-6-20-9-14-10-21(12-18(14,11-20)17(23)24)8-13-2-1-3-16-15(13)4-5-19-16/h1-5,14,19,22H,6-12H2,(H,23,24)/t14-,18-/m1/s1
• InChIKey: DTVDMNDVGYQYDL-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8632996
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.439462
• LogD (pH = 7.4): -2.7057297
• Log P: -2.186266
• Molar Refractivity: 91.6491 cm^3
• Polarizability: 36.665646 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.34
• LOG S: -4.82
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5