N-[(2R,3R)-2-ethoxy-1'-propanoyl-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide

• ChemBase ID: 322086
• Molecular Formular: C24H29N3O3
• Molecular Mass: 407.50536
• Monoisotopic Mass: 407.2208918
• SMILES: C12(c3c([C@@H](NC(=O)c4cnccc4)[C@@H]1OCC)cccc3)CCN(C(=O)CC)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cccnc2)c2c(C31CCN(CC3)C(=O)CC)cccc2
• InChI: InChI=1S/C24H29N3O3/c1-3-20(28)27-14-11-24(12-15-27)19-10-6-5-9-18(19)21(22(24)30-4-2)26-23(29)17-8-7-13-25-16-17/h5-10,13,16,21-22H,3-4,11-12,14-15H2,1-2H3,(H,26,29)/t21-,22+/m1/s1
• InChIKey: PYSSIWNFLYQYJE-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-propanoyl-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-propanoyl-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-3-carboxamide
• Synonyms: N-[(2R*,3R*)-2-ethoxy-1'-propionyl-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.637101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.932073
• LogD (pH = 7.4): 1.9370612
• Log P: 1.9371256
• Molar Refractivity: 115.2236 cm^3
• Polarizability: 44.394016 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -4.46
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 2