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

• ChemBase ID: 483682
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: [C@H]1(NC(=O)C2CC2)[C@@H](C2(c3c1cccc3)CCNCC2)OCCOC
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)C2CC2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H28N2O3/c1-24-12-13-25-18-17(22-19(23)14-6-7-14)15-4-2-3-5-16(15)20(18)8-10-21-11-9-20/h2-5,14,17-18,21H,6-13H2,1H3,(H,22,23)/t17-,18+/m1/s1
• InChIKey: XCQGGEPCRSKUKY-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.393079
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.852999
• LogD (pH = 7.4): -1.152937
• Log P: 1.3661581
• Molar Refractivity: 96.2113 cm^3
• Polarizability: 38.035904 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -2.95
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 6