(2R,3R)-1'-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 458580
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c1(C(=O)N2CCC3([C@H]([C@@H](c4c3cccc4)N(C)C)O)CC2)c(cc([nH]1)C)C
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1[nH]c(cc1C)C)C
• InChI: InChI=1S/C22H29N3O2/c1-14-13-15(2)23-18(14)21(27)25-11-9-22(10-12-25)17-8-6-5-7-16(17)19(20(22)26)24(3)4/h5-8,13,19-20,23,26H,9-12H2,1-4H3/t19-,20+/m1/s1
• InChIKey: IQJKNGVENZIODS-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-1'-(3,5-dimethyl-1H-pyrrole-2-carbonyl)-3-(dimethylamino)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(dimethylamino)-1'-[(3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.885824
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.93048906
• LogD (pH = 7.4): 0.7408317
• Log P: 2.1639774
• Molar Refractivity: 108.7065 cm^3
• Polarizability: 41.24965 Å^3
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -3.45
• Polar Surface Area: 59.57 Å^2
• Rotatable Bonds: 2