N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[2-(thiophen-3-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 553885
• Molecular Formular: C25H32N2O4S
• Molecular Mass: 456.59758
• Monoisotopic Mass: 456.20827851
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)Cc1cscc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)Cc1cscc1)cccc2
• InChI: InChI=1S/C25H32N2O4S/c1-3-21(28)26-23-19-6-4-5-7-20(19)25(24(23)31-14-13-30-2)9-11-27(12-10-25)22(29)16-18-8-15-32-17-18/h4-8,15,17,23-24H,3,9-14,16H2,1-2H3,(H,26,28)/t23-,24+/m1/s1
• InChIKey: XIKZYTJKBZGBOE-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[2-(thiophen-3-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[2-(thiophen-3-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-2-(2-methoxyethoxy)-1'-(3-thienylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5116217
• LogD (pH = 7.4): 2.5116212
• Log P: 2.5116217
• Molar Refractivity: 124.8326 cm^3
• Polarizability: 48.546665 Å^3
• Polar Surface Area: 67.87 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: 3.66
• LOG S: -4.94
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6