(3aR,6aR)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 436567
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: [C@@]12(C(=O)N(Cc3n[nH]c4c3CCCCC4)C)[C@@H](CN(C1)C)CNC2
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CNC2)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C18H29N5O/c1-22-9-13-8-19-11-18(13,12-22)17(24)23(2)10-16-14-6-4-3-5-7-15(14)20-21-16/h13,19H,3-12H2,1-2H3,(H,20,21)/t13-,18-/m1/s1
• InChIKey: WEDBIKKIKNLLHY-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3aR,6aR)-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,2-dimethyl-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: (3aR*,6aR*)-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,2-dimethylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.107028
• LogD (pH = 7.4): -3.083292
• Log P: 0.4754437
• Molar Refractivity: 95.8711 cm^3
• Polarizability: 36.67585 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.87
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3