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

• ChemBase ID: 847706
• Molecular Formular: C17H25N3O2
• Molecular Mass: 303.3993
• Monoisotopic Mass: 303.19467706
• SMILES: [C@@H]1([C@@H](C2(c3c1cccc3)CCNCC2)OC)NC(=O)CCN
• Canonical SMILES: NCCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCNCC2
• InChI: InChI=1S/C17H25N3O2/c1-22-16-15(20-14(21)6-9-18)12-4-2-3-5-13(12)17(16)7-10-19-11-8-17/h2-5,15-16,19H,6-11,18H2,1H3,(H,20,21)/t15-,16+/m1/s1
• InChIKey: NCGPAOJBROVWAK-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: 3-amino-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N~1~-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.535593
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.2070374
• LogD (pH = 7.4): -4.284419
• Log P: -0.053779673
• Molar Refractivity: 85.8277 cm^3
• Polarizability: 34.073334 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.87
• LOG S: -2.16
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4