(2S)-N2-cyclohexyl-N2-(pyridin-2-ylmethyl)pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 696586
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)[C@H]1N(C(=O)N)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C18H26N4O2/c19-18(24)21-12-6-10-16(21)17(23)22(15-8-2-1-3-9-15)13-14-7-4-5-11-20-14/h4-5,7,11,15-16H,1-3,6,8-10,12-13H2,(H2,19,24)/t16-/m0/s1
• InChIKey: YNHRBZQTAUUHSM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-cyclohexyl-N2-(pyridin-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-cyclohexyl-N2-(pyridin-2-ylmethyl)pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-cyclohexyl-N~2~-(pyridin-2-ylmethyl)pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.65314
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1895353
• LogD (pH = 7.4): 1.2069806
• Log P: 1.2072079
• Molar Refractivity: 90.8702 cm^3
• Polarizability: 35.47322 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.07
• LOG S: -1.56
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4