(3aR,6aR)-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 608754
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: [C@@]12(CN(c3ncccn3)C[C@H]1CNC2)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CN(C1)c1ncccn1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H21N5O3/c25-17(23-7-13-2-3-15-16(6-13)27-12-26-15)19-10-20-8-14(19)9-24(11-19)18-21-4-1-5-22-18/h1-6,14,20H,7-12H2,(H,23,25)/t14-,19-/m1/s1
• InChIKey: FLVZBYIQEKKNPJ-AUUYWEPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(pyrimidin-2-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(pyrimidin-2-yl)-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N-(1,3-benzodioxol-5-ylmethyl)-2-pyrimidin-2-ylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.694057
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.7596989
• LogD (pH = 7.4): -2.3220363
• Log P: 0.47482455
• Molar Refractivity: 98.5702 cm^3
• Polarizability: 37.776505 Å^3
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.68
• LOG S: -3.31
• Polar Surface Area: 88.61 Å^2
• Rotatable Bonds: 4