(2R,3R)-3-(azepan-1-yl)-1'-cyclopentyl-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 817465
• Molecular Formular: C24H36N2O
• Molecular Mass: 368.55544
• Monoisotopic Mass: 368.28276378
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCCCC1)O)CCN(CC2)C1CCCC1
• Canonical SMILES: O[C@H]1[C@H](N2CCCCCC2)c2c(C31CCN(CC3)C1CCCC1)cccc2
• InChI: InChI=1S/C24H36N2O/c27-23-22(26-15-7-1-2-8-16-26)20-11-5-6-12-21(20)24(23)13-17-25(18-14-24)19-9-3-4-10-19/h5-6,11-12,19,22-23,27H,1-4,7-10,13-18H2/t22-,23+/m1/s1
• InChIKey: ZSTZDXFMFWUWPJ-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7467148
• LogD (pH = 7.4): -0.42144027
• Log P: 4.019677
• Molar Refractivity: 112.0938 cm^3
• Polarizability: 44.18228 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.18
• LOG S: -4.45
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2