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

• ChemBase ID: 475572
• Molecular Formular: C23H37N3O
• Molecular Mass: 371.55938
• Monoisotopic Mass: 371.29366282
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCN1CCCCCC1)C)O)CCNCC2
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)CCCN1CCCCCC1
• InChI: InChI=1S/C23H37N3O/c1-25(15-8-18-26-16-6-2-3-7-17-26)21-19-9-4-5-10-20(19)23(22(21)27)11-13-24-14-12-23/h4-5,9-10,21-22,24,27H,2-3,6-8,11-18H2,1H3/t21-,22+/m1/s1
• InChIKey: ITLBWNISKFTNCO-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905446
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.3897467
• LogD (pH = 7.4): -3.0743399
• Log P: 2.3605318
• Molar Refractivity: 113.2704 cm^3
• Polarizability: 44.596016 Å^3
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.37
• LOG S: -3.78
• Polar Surface Area: 38.74 Å^2
• Rotatable Bonds: 5