(2S,4R)-4-amino-1-{3-[(2,3-dihydro-1H-inden-5-yl)carbamoyl]propanoyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 453698
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)C(=O)CCC(=O)Nc1cc2c(cc1)CCC2
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)CCC(=O)Nc1ccc2c(c1)CCC2)N
• InChI: InChI=1S/C19H26N4O3/c1-21-19(26)16-10-14(20)11-23(16)18(25)8-7-17(24)22-15-6-5-12-3-2-4-13(12)9-15/h5-6,9,14,16H,2-4,7-8,10-11,20H2,1H3,(H,21,26)(H,22,24)/t14-,16+/m1/s1
• InChIKey: QGAPJAONHGLIBT-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-{3-[(2,3-dihydro-1H-inden-5-yl)carbamoyl]propanoyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-{3-[(2,3-dihydro-1H-inden-5-yl)carbamoyl]propanoyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[4-(2,3-dihydro-1H-inden-5-ylamino)-4-oxobutanoyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434814
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.9979074
• LogD (pH = 7.4): -1.7961177
• Log P: -0.058194906
• Molar Refractivity: 99.3763 cm^3
• Polarizability: 37.816544 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.21
• LOG S: -3.3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5