(2S,4S)-1-methyl-N-(pyridin-4-ylmethyl)-4-[(pyrrolidine-1-carbonyl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 559110
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: C(=O)(N1CCCC1)N[C@H]1C[C@H](N(C1)C)C(=O)NCc1ccncc1
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCc1ccncc1)NC(=O)N1CCCC1
• InChI: InChI=1S/C17H25N5O2/c1-21-12-14(20-17(24)22-8-2-3-9-22)10-15(21)16(23)19-11-13-4-6-18-7-5-13/h4-7,14-15H,2-3,8-12H2,1H3,(H,19,23)(H,20,24)/t14-,15-/m0/s1
• InChIKey: FLXATZCBLBIZRM-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-methyl-N-(pyridin-4-ylmethyl)-4-[(pyrrolidine-1-carbonyl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-methyl-N-(pyridin-4-ylmethyl)-4-(pyrrolidine-1-carbonylamino)pyrrolidine-2-carboxamide
• Synonyms: N-((3S,5S)-1-methyl-5-{[(pyridin-4-ylmethyl)amino]carbonyl}pyrrolidin-3-yl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.730995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8948822
• LogD (pH = 7.4): -0.7682191
• Log P: -0.70668805
• Molar Refractivity: 90.9639 cm^3
• Polarizability: 35.163925 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.6
• LOG S: -1.11
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 4