(1S,5R)-N-cyclopentyl-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 337479
• Molecular Formular: C18H29N5O
• Molecular Mass: 331.45576
• Monoisotopic Mass: 331.23721057
• SMILES: N1(C(=O)NC2CCCC2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)NC1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-13-17(20-12-19-13)11-22-8-14-6-7-16(10-22)23(9-14)18(24)21-15-4-2-3-5-15/h12,14-16H,2-11H2,1H3,(H,19,20)(H,21,24)/t14-,16+/m0/s1
• InChIKey: PPBMHZJJSULOOQ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-cyclopentyl-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-cyclopentyl-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-cyclopentyl-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.031889
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4843692
• LogD (pH = 7.4): 0.27863958
• Log P: 0.7364763
• Molar Refractivity: 94.1538 cm^3
• Polarizability: 36.375805 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: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -2.94
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 3