(2R,3R)-1'-(6-chloropyridazin-3-yl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 392116
• Molecular Formular: C20H20ClN5O
• Molecular Mass: 381.8587
• Monoisotopic Mass: 381.13563797
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(c1nnc(cc1)Cl)CC2
• Canonical SMILES: Clc1ccc(nn1)N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1
• InChI: InChI=1S/C20H20ClN5O/c21-16-5-6-17(24-23-16)25-10-7-20(8-11-25)15-4-2-1-3-14(15)18(19(20)27)26-12-9-22-13-26/h1-6,9,12-13,18-19,27H,7-8,10-11H2/t18-,19+/m1/s1
• InChIKey: GZTPVLHTWIXEMA-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-(6-chloropyridazin-3-yl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-1'-(6-chloropyridazin-3-yl)-3-(imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-1'-(6-chloro-3-pyridazinyl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835199
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8487399
• LogD (pH = 7.4): 2.3131204
• Log P: 2.37068
• Molar Refractivity: 107.2435 cm^3
• Polarizability: 39.52793 Å^3
• Polar Surface Area: 67.07 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: 1.68
• LOG S: -3.42
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2