1'-[1-(propan-2-yl)piperidine-4-carbonyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one

• ChemBase ID: 502321
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC2(Oc3c(C(=O)C2)cccc3)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CC(=O)c1c(O2)cccc1)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H28N2O3/c1-15(2)22-10-7-16(8-11-22)20(25)23-12-9-21(14-23)13-18(24)17-5-3-4-6-19(17)26-21/h3-6,15-16H,7-14H2,1-2H3
• InChIKey: GFTIPAIKNPOPNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[1-(propan-2-yl)piperidine-4-carbonyl]-3,4-dihydrospiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• IUPAC Traditional name: 1'-(1-isopropylpiperidine-4-carbonyl)-3H-spiro[1-benzopyran-2,3'-pyrrolidine]-4-one
• Synonyms: 1'-[(1-isopropyl-4-piperidinyl)carbonyl]spiro[chromene-2,3'-pyrrolidin]-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531768
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2894053
• LogD (pH = 7.4): 0.43380898
• Log P: 1.689082
• Molar Refractivity: 100.7045 cm^3
• Polarizability: 39.23003 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.05
• LOG S: -4.4
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 2