2-methoxy-N-[(2R,3R)-2-methoxy-1'-[2-(piperidin-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase ID: 404159
• Molecular Formular: C29H37N3O4
• Molecular Mass: 491.62178
• Monoisotopic Mass: 491.27840668
• SMILES: C12(c3c([C@@H](NC(=O)c4c(OC)cccc4)[C@@H]1OC)cccc3)CCN(C(=O)CN1CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccccc2OC)c2c(C31CCN(CC3)C(=O)CN1CCCCC1)cccc2
• InChI: InChI=1S/C29H37N3O4/c1-35-24-13-7-5-11-22(24)28(34)30-26-21-10-4-6-12-23(21)29(27(26)36-2)14-18-32(19-15-29)25(33)20-31-16-8-3-9-17-31/h4-7,10-13,26-27H,3,8-9,14-20H2,1-2H3,(H,30,34)/t26-,27+/m1/s1
• InChIKey: QDCGGBUEXKMWOJ-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-[2-(piperidin-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC Traditional name: 2-methoxy-N-[(2R,3R)-2-methoxy-1'-[2-(piperidin-1-yl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• Synonyms: 2-methoxy-N-[(2R*,3R*)-2-methoxy-1'-(1-piperidinylacetyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1784315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.27371362
• LogD (pH = 7.4): 2.02994
• Log P: 2.6816475
• Molar Refractivity: 140.0392 cm^3
• Polarizability: 54.13218 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.48
• LOG S: -4.32
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4