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

• ChemBase ID: 766850
• Molecular Formular: C23H37N3O
• Molecular Mass: 371.55938
• Monoisotopic Mass: 371.29366282
• SMILES: C12(c3c([C@H]([C@@H]1O)NCC1(N(C)C)CCCCCC1)cccc3)CCNCC2
• Canonical SMILES: CN(C1(CCCCCC1)CN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C23H37N3O/c1-26(2)22(11-7-3-4-8-12-22)17-25-20-18-9-5-6-10-19(18)23(21(20)27)13-15-24-16-14-23/h5-6,9-10,20-21,24-25,27H,3-4,7-8,11-17H2,1-2H3/t20-,21+/m1/s1
• InChIKey: SGTKJYGCWZOIRI-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91225
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.2633185
• LogD (pH = 7.4): -1.9261174
• Log P: 2.7901971
• Molar Refractivity: 111.8721 cm^3
• Polarizability: 44.596043 Å^3
• Polar Surface Area: 47.53 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: 3.18
• LOG S: -3.62
• Polar Surface Area: 47.53 Å^2
• Rotatable Bonds: 4