(2R,3R)-3-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 773494
• Molecular Formular: C22H32N4O
• Molecular Mass: 368.51568
• Monoisotopic Mass: 368.25761166
• SMILES: n1n(c(c(c1C)CCN[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCN[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2)C
• InChI: InChI=1S/C22H32N4O/c1-4-26-16(3)17(15(2)25-26)9-12-24-20-18-7-5-6-8-19(18)22(21(20)27)10-13-23-14-11-22/h5-8,20-21,23-24,27H,4,9-14H2,1-3H3/t20-,21+/m1/s1
• InChIKey: DRPNUUBUABGJBC-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-{[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-{[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912246
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.5983033
• LogD (pH = 7.4): -2.4072392
• Log P: 1.7326785
• Molar Refractivity: 121.109 cm^3
• Polarizability: 42.489494 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.16
• LOG S: -2.72
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 5