N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-4-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 613294
• Molecular Formular: C19H27N3O
• Molecular Mass: 313.43718
• Monoisotopic Mass: 313.2154125
• SMILES: N12C(CNC(=O)c3ccc(cc3)C3CNCC3)(CCC2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C1CNCC1)NCC12CCCN2CCC1
• InChI: InChI=1S/C19H27N3O/c23-18(21-14-19-8-1-11-22(19)12-2-9-19)16-5-3-15(4-6-16)17-7-10-20-13-17/h3-6,17,20H,1-2,7-14H2,(H,21,23)
• InChIKey: RTTCCRKGFNYOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-4-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-(hexahydropyrrolizin-7a-ylmethyl)-4-(pyrrolidin-3-yl)benzamide
• Synonyms: 4-(3-pyrrolidinyl)-N-(tetrahydro-1H-pyrrolizin-7a(5H)-ylmethyl)benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.16
• LOG S: -2.48

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.109532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.982352
• LogD (pH = 7.4): -3.404995
• Log P: 1.5997874
• Molar Refractivity: 93.437 cm^3
• Polarizability: 36.050465 Å^3
• Polar Surface Area: 44.37 Å^2