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

• ChemBase ID: 318103
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N1CCC2([C@H]([C@@H](c3c2cccc3)N(C)C)O)CC1
• Canonical SMILES: CN([C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C22H28N4O2/c1-25(2)19-15-5-3-4-6-16(15)22(20(19)27)9-11-26(12-10-22)21(28)18-13-17(23-24-18)14-7-8-14/h3-6,13-14,19-20,27H,7-12H2,1-2H3,(H,23,24)/t19-,20+/m1/s1
• InChIKey: VJIYSZVLZQJXRH-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.741555
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.507783
• LogD (pH = 7.4): 0.16168787
• Log P: 1.2917558
• Molar Refractivity: 109.4349 cm^3
• Polarizability: 41.54287 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.28
• LOG S: -3.07
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 3