(2S,4S)-4-amino-1-[2-(1-benzylpiperidin-4-yl)acetyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 850638
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)CC2CCN(Cc3ccccc3)CC2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)CC1CCN(CC1)Cc1ccccc1)N
• InChI: InChI=1S/C20H30N4O2/c1-22-20(26)18-12-17(21)14-24(18)19(25)11-15-7-9-23(10-8-15)13-16-5-3-2-4-6-16/h2-6,15,17-18H,7-14,21H2,1H3,(H,22,26)/t17-,18-/m0/s1
• InChIKey: CXIKKMRERQHURA-ROUUACIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(1-benzylpiperidin-4-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2-(1-benzylpiperidin-4-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[(1-benzylpiperidin-4-yl)acetyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.653359
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.9761424
• LogD (pH = 7.4): -3.1128607
• Log P: 0.07465533
• Molar Refractivity: 102.2385 cm^3
• Polarizability: 40.11971 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -3.3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5