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

• ChemBase ID: 427591
• Molecular Formular: C26H36N2O2S
• Molecular Mass: 440.64124
• Monoisotopic Mass: 440.2497494
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1sccc1)cccc3)CCN(CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OC)NC(=O)Cc1cccs1)CC
• InChI: InChI=1S/C26H36N2O2S/c1-4-19(5-2)18-28-14-12-26(13-15-28)22-11-7-6-10-21(22)24(25(26)30-3)27-23(29)17-20-9-8-16-31-20/h6-11,16,19,24-25H,4-5,12-15,17-18H2,1-3H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: WIQQJXJDHDGLRL-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.207091
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4238324
• LogD (pH = 7.4): 2.1960933
• Log P: 4.897047
• Molar Refractivity: 127.6213 cm^3
• Polarizability: 50.001614 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.96
• LOG S: -5.64
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5