(2R,3R)-1'-(pyrazin-2-yl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 637517
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: C12([C@H]([C@@H](c3c1cccc3)N1CC=CCC1)O)CCN(c1nccnc1)CC2
• Canonical SMILES: O[C@H]1[C@H](N2CCC=CC2)c2c(C31CCN(CC3)c1cnccn1)cccc2
• InChI: InChI=1S/C22H26N4O/c27-21-20(26-12-4-1-5-13-26)17-6-2-3-7-18(17)22(21)8-14-25(15-9-22)19-16-23-10-11-24-19/h1-4,6-7,10-11,16,20-21,27H,5,8-9,12-15H2/t20-,21+/m1/s1
• InChIKey: NVMITNDWTZHUMG-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-(pyrazin-2-yl)-3-(1,2,3,6-tetrahydropyridin-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(3,6-dihydro-2H-pyridin-1-yl)-1'-(pyrazin-2-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(3,6-dihydro-1(2H)-pyridinyl)-1'-(2-pyrazinyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904128
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0914782
• LogD (pH = 7.4): 0.53960896
• Log P: 2.0646255
• Molar Refractivity: 108.5404 cm^3
• Polarizability: 41.00574 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.0
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 2