(2R,3R)-3-[butyl(methyl)amino]-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 542378
• Molecular Formular: C24H33N3O
• Molecular Mass: 379.53832
• Monoisotopic Mass: 379.26236269
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N(CCCC)C)O)CCN(Cc1cnccc1)CC2
• Canonical SMILES: CCCCN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cccnc1)C
• InChI: InChI=1S/C24H33N3O/c1-3-4-14-26(2)22-20-9-5-6-10-21(20)24(23(22)28)11-15-27(16-12-24)18-19-8-7-13-25-17-19/h5-10,13,17,22-23,28H,3-4,11-12,14-16,18H2,1-2H3/t22-,23+/m1/s1
• InChIKey: JCYMKDRTWBLMFX-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[butyl(methyl)amino]-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-[butyl(methyl)amino]-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-[butyl(methyl)amino]-1'-(3-pyridinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.905356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9596872
• LogD (pH = 7.4): 0.12915681
• Log P: 3.2007403
• Molar Refractivity: 115.2669 cm^3
• Polarizability: 45.126953 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -2.47
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 6