1-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 573599
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CCN(C(=O)C)CCC1)O)CCNCC2
• Canonical SMILES: CC(=O)N1CCCN(CC1)[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C20H29N3O2/c1-15(24)22-11-4-12-23(14-13-22)18-16-5-2-3-6-17(16)20(19(18)25)7-9-21-10-8-20/h2-3,5-6,18-19,21,25H,4,7-14H2,1H3/t18-,19+/m1/s1
• InChIKey: OCUBHDVUTLWAGB-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2R,3R)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,4-diazepan-1-yl}ethanone
• Synonyms: (2R*,3R*)-3-(4-acetyl-1,4-diazepan-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904606
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.9282947
• LogD (pH = 7.4): -3.2402737
• Log P: 0.120966315
• Molar Refractivity: 98.8296 cm^3
• Polarizability: 38.71922 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.02
• LOG S: -3.0
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 1