3-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)propanamide

• ChemBase ID: 318336
• Molecular Formular: C19H29N3OS
• Molecular Mass: 347.51806
• Monoisotopic Mass: 347.20313356
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)CCC(=O)NCc1sccc1)CC1CC1
• Canonical SMILES: O=C(NCc1cccs1)CCN1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C19H29N3OS/c23-19(20-10-18-2-1-9-24-18)7-8-21-11-16-5-6-17(14-21)22(13-16)12-15-3-4-15/h1-2,9,15-17H,3-8,10-14H2,(H,20,23)/t16-,17+/m0/s1
• InChIKey: DXMAWHSRSCNJGC-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-[(1S,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)propanamide
• Synonyms: 3-[(1S*,5R*)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(2-thienylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.523543
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9941151
• LogD (pH = 7.4): 0.34218335
• Log P: 2.1570365
• Molar Refractivity: 98.807 cm^3
• Polarizability: 38.675014 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.46
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7