1-acetyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidine-4-carboxamide

• ChemBase ID: 692952
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: [C@H]1(NC(=O)C2CCN(C(=O)C)CC2)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C2CCN(CC2)C(=O)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H31N3O3/c1-15(26)25-13-7-16(8-14-25)21(27)24-19-17-5-3-4-6-18(17)22(20(19)28-2)9-11-23-12-10-22/h3-6,16,19-20,23H,7-14H2,1-2H3,(H,24,27)/t19-,20+/m1/s1
• InChIKey: AETADCFLKWLLIQ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]piperidine-4-carboxamide
• Synonyms: 1-acetyl-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.392031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8723
• LogD (pH = 7.4): -2.172239
• Log P: 0.3468576
• Molar Refractivity: 107.7661 cm^3
• Polarizability: 42.23808 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -3.24
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3