N-[(2R,3R)-1'-(isoquinolin-5-ylmethyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 585614
• Molecular Formular: C29H33N3O2S
• Molecular Mass: 487.65622
• Monoisotopic Mass: 487.22934831
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(Cc1c3c(cncc3)ccc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)Cc1cccc3c1ccnc3)cccc2
• InChI: InChI=1S/C29H33N3O2S/c1-3-17-34-28-27(31-26(33)20-35-2)24-9-4-5-10-25(24)29(28)12-15-32(16-13-29)19-22-8-6-7-21-18-30-14-11-23(21)22/h3-11,14,18,27-28H,1,12-13,15-17,19-20H2,2H3,(H,31,33)/t27-,28+/m1/s1
• InChIKey: UIOMXUOXSMXVJP-IZLXSDGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(isoquinolin-5-ylmethyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(isoquinolin-5-ylmethyl)-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[(2R*,3R*)-2-(allyloxy)-1'-(5-isoquinolinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.26244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97253263
• LogD (pH = 7.4): 2.8369942
• Log P: 3.8574872
• Molar Refractivity: 143.6121 cm^3
• Polarizability: 57.144695 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.91
• LOG S: -5.12
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7