N-(2-methoxyethyl)-1-methyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazol-2-amine

• ChemBase ID: 598849
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1[C@H]3CN(C[C@@H](C1)CC3)C)c2)NCCOC
• Canonical SMILES: COCCNc1nc2c(n1C)ccc(c2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C20H29N5O2/c1-23-11-14-4-6-16(13-23)25(12-14)19(26)15-5-7-18-17(10-15)22-20(24(18)2)21-8-9-27-3/h5,7,10,14,16H,4,6,8-9,11-13H2,1-3H3,(H,21,22)/t14-,16+/m0/s1
• InChIKey: NIMQUIRUMWZVMO-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-methyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,3-benzodiazol-2-amine
• IUPAC Traditional name: N-(2-methoxyethyl)-1-methyl-5-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,3-benzodiazol-2-amine
• Synonyms: N-(2-methoxyethyl)-1-methyl-5-{[(1S*,5R*)-3-methyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-benzimidazol-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8896646
• LogD (pH = 7.4): 0.37966424
• Log P: 1.3084308
• Molar Refractivity: 107.3191 cm^3
• Polarizability: 41.38938 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -2.29
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5