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

• ChemBase ID: 765988
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCCCCC1)O)CCN(Cc1occc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCCCCC2)c2c(C31CCN(CC3)Cc1ccco1)cccc2
• InChI: InChI=1S/C24H32N2O2/c27-23-22(26-13-5-1-2-6-14-26)20-9-3-4-10-21(20)24(23)11-15-25(16-12-24)18-19-8-7-17-28-19/h3-4,7-10,17,22-23,27H,1-2,5-6,11-16,18H2/t22-,23+/m1/s1
• InChIKey: VJSDWFFTNWHZEQ-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905533
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.587482
• LogD (pH = 7.4): 0.121235065
• Log P: 3.449695
• Molar Refractivity: 112.6841 cm^3
• Polarizability: 43.977306 Å^3
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -4.32
• Polar Surface Area: 39.85 Å^2
• Rotatable Bonds: 3