N-[(2R,3R)-2-methoxy-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase ID: 484218
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1n[nH]cc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cc[nH]n1)cccc2
• InChI: InChI=1S/C24H28N4O2S/c1-30-23-22(26-21(29)15-18-5-4-14-31-18)19-6-2-3-7-20(19)24(23)9-12-28(13-10-24)16-17-8-11-25-27-17/h2-8,11,14,22-23H,9-10,12-13,15-16H2,1H3,(H,25,27)(H,26,29)/t22-,23+/m1/s1
• InChIKey: WMNKFGDCCHUBQX-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-1'-(1H-pyrazol-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.943244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45532626
• LogD (pH = 7.4): 2.2131221
• Log P: 2.8737357
• Molar Refractivity: 122.4529 cm^3
• Polarizability: 47.193855 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -4.51
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 5