(2R,3R)-3-[ethyl(methyl)amino]-1'-(6-methylpyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 466311
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CC)C)O)CCN(C(=O)c1cnc(cc1)C)CC2
• Canonical SMILES: CCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1ccc(nc1)C)C
• InChI: InChI=1S/C23H29N3O2/c1-4-25(3)20-18-7-5-6-8-19(18)23(21(20)27)11-13-26(14-12-23)22(28)17-10-9-16(2)24-15-17/h5-10,15,20-21,27H,4,11-14H2,1-3H3/t20-,21+/m1/s1
• InChIKey: INVLKCITSXZWFL-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[ethyl(methyl)amino]-1'-(6-methylpyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-[ethyl(methyl)amino]-1'-(6-methylpyridine-3-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[ethyl(methyl)amino]-1'-[(6-methyl-3-pyridinyl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.91426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5473219
• LogD (pH = 7.4): 0.034037396
• Log P: 1.7216151
• Molar Refractivity: 111.0625 cm^3
• Polarizability: 42.720325 Å^3
• Polar Surface Area: 56.67 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: 1.76
• LOG S: -3.47
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3