N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 827614
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(C(=O)N[C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)OC)c(nn(c1)C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cn(nc2C)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-13-15(12-24(2)23-13)19(25)22-17-14-6-4-5-7-16(14)20(18(17)26-3)8-10-21-11-9-20/h4-7,12,17-18,21H,8-11H2,1-3H3,(H,22,25)/t17-,18+/m1/s1
• InChIKey: OCAWOOXBKRNSQN-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-1,3-dimethylpyrazole-4-carboxamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.271272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1725602
• LogD (pH = 7.4): -1.4723462
• Log P: 1.0467421
• Molar Refractivity: 111.934 cm^3
• Polarizability: 38.58018 Å^3
• Polar Surface Area: 68.18 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: 1.35
• LOG S: -2.94
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 3