N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase ID: 706524
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)O)NC(=O)CCC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C22H33N3O2/c1-25-14-8-16(9-15-25)6-7-19(26)24-20-17-4-2-3-5-18(17)22(21(20)27)10-12-23-13-11-22/h2-5,16,20-21,23,27H,6-15H2,1H3,(H,24,26)/t20-,21+/m1/s1
• InChIKey: GQAVBAJSSHWNHX-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-(1-methylpiperidin-4-yl)propanamide
• Synonyms: N-[(2R*,3R*)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-(1-methyl-4-piperidinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.462648
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.4573975
• LogD (pH = 7.4): -3.1943293
• Log P: 1.1100069
• Molar Refractivity: 107.9198 cm^3
• Polarizability: 42.483337 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.94
• LOG S: -3.56
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 4