(2R,3R)-3-{methyl[3-(morpholin-4-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 862520
• Molecular Formular: C21H33N3O2
• Molecular Mass: 359.50562
• Monoisotopic Mass: 359.25727731
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCN1CCOCC1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCCN1CCOCC1
• InChI: InChI=1S/C21H33N3O2/c1-23(11-4-12-24-13-15-26-16-14-24)19-17-5-2-3-6-18(17)21(20(19)25)7-9-22-10-8-21/h2-3,5-6,19-20,22,25H,4,7-16H2,1H3/t19-,20+/m1/s1
• InChIKey: QQLQHBKCPFMNAW-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-{methyl[3-(morpholin-4-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-{methyl[3-(morpholin-4-yl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-{methyl[3-(4-morpholinyl)propyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -6.147241
• LogD (pH = 7.4): -3.4013171
• Log P: 0.84709644
• Molar Refractivity: 105.6019 cm^3
• Polarizability: 41.577877 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.59
• LOG S: -2.17
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 5