(3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[3-(1H-pyrrol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 705480
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC1CC1)CN(C2)CCCn1cccc1)C(=O)O
• Canonical SMILES: O=C1N(CC2CC2)C[C@@]2([C@H]1CN(C2)CCCn1cccc1)C(=O)O
• InChI: InChI=1S/C18H25N3O3/c22-16-15-11-20(9-3-8-19-6-1-2-7-19)12-18(15,17(23)24)13-21(16)10-14-4-5-14/h1-2,6-7,14-15H,3-5,8-13H2,(H,23,24)/t15-,18-/m0/s1
• InChIKey: VXLMCGQRFNVAGI-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[3-(1H-pyrrol-1-yl)propyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(cyclopropylmethyl)-1-oxo-5-[3-(pyrrol-1-yl)propyl]-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylmethyl)-1-oxo-5-[3-(1H-pyrrol-1-yl)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.45881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0007014
• LogD (pH = 7.4): -1.9978228
• Log P: -1.9976761
• Molar Refractivity: 89.8828 cm^3
• Polarizability: 34.82271 Å^3
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -3.33
• Polar Surface Area: 65.78 Å^2
• Rotatable Bonds: 7