(2S,4S)-N-ethyl-1-(1-methylpiperidin-4-yl)-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 601426
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1ccncc1)C1CCN(CC1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C1CCN(CC1)C)NC(=O)Cc1ccncc1
• InChI: InChI=1S/C20H31N5O2/c1-3-22-20(27)18-13-16(14-25(18)17-6-10-24(2)11-7-17)23-19(26)12-15-4-8-21-9-5-15/h4-5,8-9,16-18H,3,6-7,10-14H2,1-2H3,(H,22,27)(H,23,26)/t16-,18-/m0/s1
• InChIKey: SNMXRNFGEJHJQU-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(1-methylpiperidin-4-yl)-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(1-methylpiperidin-4-yl)-4-[2-(pyridin-4-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(1-methylpiperidin-4-yl)-4-[(pyridin-4-ylacetyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.16211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.6899953
• LogD (pH = 7.4): -2.3954556
• Log P: -0.73281133
• Molar Refractivity: 105.2618 cm^3
• Polarizability: 41.06534 Å^3
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.02
• LOG S: -1.06
• Polar Surface Area: 77.57 Å^2
• Rotatable Bonds: 6