N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-cyclopropanecarbonylpiperidine-4-carboxamide

• ChemBase ID: 772070
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H]2[C@H](c3c(C2)cccc3)N)CC1)C1CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C19H25N3O2/c20-17-15-4-2-1-3-14(15)11-16(17)21-18(23)12-7-9-22(10-8-12)19(24)13-5-6-13/h1-4,12-13,16-17H,5-11,20H2,(H,21,23)/t16-,17-/m0/s1
• InChIKey: OWFDUYAKMALBFJ-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-cyclopropanecarbonylpiperidine-4-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-cyclopropanecarbonylpiperidine-4-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-1-(cyclopropylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 36.019535 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.580245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.043197
• LogD (pH = 7.4): -0.5607397
• Log P: 0.7736161
• Molar Refractivity: 91.9717 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 1.38
• LOG S: -2.77