N-[(2R,3R)-2-methoxy-1'-(quinolin-8-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide

• ChemBase ID: 494565
• Molecular Formular: C30H31N3O2S
• Molecular Mass: 497.65104
• Monoisotopic Mass: 497.21369825
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(Cc1c3ncccc3ccc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2cccs2)c2c(C31CCN(CC3)Cc1cccc3c1nccc3)cccc2
• InChI: InChI=1S/C30H31N3O2S/c1-35-29-28(32-26(34)19-23-10-6-18-36-23)24-11-2-3-12-25(24)30(29)13-16-33(17-14-30)20-22-8-4-7-21-9-5-15-31-27(21)22/h2-12,15,18,28-29H,13-14,16-17,19-20H2,1H3,(H,32,34)/t28-,29+/m1/s1
• InChIKey: JKVIMGPRBJFRJR-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-(quinolin-8-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-(quinolin-8-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(thiophen-2-yl)acetamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-1'-(8-quinolinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(2-thienyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.191085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8930118
• LogD (pH = 7.4): 3.6634674
• Log P: 4.6457343
• Molar Refractivity: 143.209 cm^3
• Polarizability: 57.02177 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.12
• LOG S: -6.05
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5