4-cyano-N-[(3R,4S)-1-(furan-2-ylmethyl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide

• ChemBase ID: 841051
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C1(C(=O)N[C@@H]2[C@H](CN(C2)Cc2occc2)CCC)(C#N)CCOCC1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)C1(C#N)CCOCC1)Cc1ccco1
• InChI: InChI=1S/C19H27N3O3/c1-2-4-15-11-22(12-16-5-3-8-25-16)13-17(15)21-18(23)19(14-20)6-9-24-10-7-19/h3,5,8,15,17H,2,4,6-7,9-13H2,1H3,(H,21,23)/t15-,17-/m0/s1
• InChIKey: PPOKDHDDRQDFPD-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-[(3R,4S)-1-(furan-2-ylmethyl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• IUPAC Traditional name: 4-cyano-N-[(3R,4S)-1-(furan-2-ylmethyl)-4-propylpyrrolidin-3-yl]oxane-4-carboxamide
• Synonyms: 4-cyano-N-[(3R*,4S*)-1-(2-furylmethyl)-4-propyl-3-pyrrolidinyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -2.9
• Polar Surface Area: 78.5 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 6.84979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7017005
• LogD (pH = 7.4): 0.5361345
• Log P: 0.6394971
• Molar Refractivity: 94.5184 cm^3
• Polarizability: 36.645294 Å^3
• Polar Surface Area: 78.5 Å^2
• Rotatable Bonds: 6