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

• ChemBase ID: 707800
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)[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)c1cccc(c1)N(C)C
• InChI: InChI=1S/C21H29N5O/c1-15-20(23-14-22-15)13-25-10-16-7-8-19(12-25)26(11-16)21(27)17-5-4-6-18(9-17)24(2)3/h4-6,9,14,16,19H,7-8,10-13H2,1-3H3,(H,22,23)/t16-,19+/m0/s1
• InChIKey: XBEJLBKKWMLFGM-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• IUPAC Traditional name: N,N-dimethyl-3-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]aniline
• Synonyms: N,N-dimethyl-3-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)aniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7140293
• LogD (pH = 7.4): 1.0373808
• Log P: 1.4538622
• Molar Refractivity: 109.2663 cm^3
• Polarizability: 40.954716 Å^3
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.92
• LOG S: -2.67
• Polar Surface Area: 55.47 Å^2
• Rotatable Bonds: 4