(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-methyl-2-(morpholin-4-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 522341
• Molecular Formular: C20H35N5O
• Molecular Mass: 361.5248
• Monoisotopic Mass: 361.28416077
• SMILES: N1(CC(N2CCOCC2)(C)C)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: Cc1nc[nH]c1CN1C[C@@H]2CC[C@H](C1)N(C2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H35N5O/c1-16-19(22-15-21-16)13-23-10-17-4-5-18(12-23)24(11-17)14-20(2,3)25-6-8-26-9-7-25/h15,17-18H,4-14H2,1-3H3,(H,21,22)/t17-,18+/m0/s1
• InChIKey: CZLKJTVQCSMPSV-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-methyl-2-(morpholin-4-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[2-methyl-2-(morpholin-4-yl)propyl]-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[2-methyl-2-(4-morpholinyl)propyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.142987
• LogD (pH = 7.4): -0.43796328
• Log P: 0.7620453
• Molar Refractivity: 106.0466 cm^3
• Polarizability: 41.457756 Å^3
• Polar Surface Area: 47.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.63
• LOG S: -1.37
• Polar Surface Area: 47.63 Å^2
• Rotatable Bonds: 5