(1R,6S)-9-methyl-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase ID: 639216
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: C(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)Nc1ccc(n2ncnc2)cc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)Nc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C17H22N6O/c1-21-14-6-7-16(21)10-22(9-8-14)17(24)20-13-2-4-15(5-3-13)23-12-18-11-19-23/h2-5,11-12,14,16H,6-10H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: YPJHQPVNJVONDR-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-9-methyl-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC Traditional name: (1R,6S)-9-methyl-N-[4-(1,2,4-triazol-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• Synonyms: (1R*,6S*)-9-methyl-N-[4-(1H-1,2,4-triazol-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.496477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9978833
• LogD (pH = 7.4): -0.36551487
• Log P: 1.1564726
• Molar Refractivity: 94.7238 cm^3
• Polarizability: 35.49497 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.71
• LOG S: -2.19
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 2