1-[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 708496
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(C(=O)CN1CCCC1)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)CN1CCCC1)C
• InChI: InChI=1S/C22H33N3O2/c1-3-23(2)20-17-8-4-5-9-18(17)22(21(20)27)10-14-25(15-11-22)19(26)16-24-12-6-7-13-24/h4-5,8-9,20-21,27H,3,6-7,10-16H2,1-2H3/t20-,21+/m1/s1
• InChIKey: WUJIVUZDIZLMSK-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2R,3R)-3-[ethyl(methyl)amino]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-(pyrrolidin-1-yl)ethanone
• Synonyms: (2R*,3R*)-3-[ethyl(methyl)amino]-1'-(1-pyrrolidinylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914261
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.511851
• LogD (pH = 7.4): -1.1892976
• Log P: 1.2510388
• Molar Refractivity: 108.9274 cm^3
• Polarizability: 42.483364 Å^3
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.61
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4