N-methyl-N-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide

• ChemBase ID: 336209
• Molecular Formular: C18H28N4O3S
• Molecular Mass: 380.50492
• Monoisotopic Mass: 380.18821178
• SMILES: S(=O)(=O)(N(CCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H28N4O3S/c1-20(26(2,24)25)10-8-18(23)22-12-15-6-7-17(22)14-21(11-15)13-16-5-3-4-9-19-16/h3-5,9,15,17H,6-8,10-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: DNWCBAPODGNXEW-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• IUPAC Traditional name: N-methyl-N-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• Synonyms: N-methyl-N-{3-oxo-3-[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.5810103
• LogD (pH = 7.4): -1.007583
• Log P: -0.7270135
• Molar Refractivity: 100.0649 cm^3
• Polarizability: 39.98184 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.34
• LOG S: -2.27
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 5