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

• ChemBase ID: 413807
• Molecular Formular: C24H38N2O3
• Molecular Mass: 402.57012
• Monoisotopic Mass: 402.28824309
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(CC2)CCC(C)C
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)CCC(C)C)cccc2
• InChI: InChI=1S/C24H38N2O3/c1-5-21(27)25-22-19-8-6-7-9-20(19)24(23(22)29-17-16-28-4)11-14-26(15-12-24)13-10-18(2)3/h6-9,18,22-23H,5,10-17H2,1-4H3,(H,25,27)/t22-,23+/m1/s1
• InChIKey: ASPYLYUKRPOOTM-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4603615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.16416177
• LogD (pH = 7.4): 0.85760367
• Log P: 3.2808638
• Molar Refractivity: 117.1559 cm^3
• Polarizability: 46.132607 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.49
• LOG S: -4.1
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6