1-acetyl-N-[(3R,4S)-4-(propan-2-yl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]piperidine-4-carboxamide

• ChemBase ID: 765782
• Molecular Formular: C19H29N5O2
• Molecular Mass: 359.46586
• Monoisotopic Mass: 359.23212519
• SMILES: N1(C[C@@H]([C@@H](NC(=O)C2CCN(C(=O)C)CC2)C1)C(C)C)c1nccnc1
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1NC(=O)C1CCN(CC1)C(=O)C)c1cnccn1)C
• InChI: InChI=1S/C19H29N5O2/c1-13(2)16-11-24(18-10-20-6-7-21-18)12-17(16)22-19(26)15-4-8-23(9-5-15)14(3)25/h6-7,10,13,15-17H,4-5,8-9,11-12H2,1-3H3,(H,22,26)/t16-,17+/m1/s1
• InChIKey: PKCGGJWXNRNHSN-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-N-[(3R,4S)-4-(propan-2-yl)-1-(pyrazin-2-yl)pyrrolidin-3-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-acetyl-N-[(3R,4S)-4-isopropyl-1-(pyrazin-2-yl)pyrrolidin-3-yl]piperidine-4-carboxamide
• Synonyms: 1-acetyl-N-[(3R*,4S*)-4-isopropyl-1-(2-pyrazinyl)-3-pyrrolidinyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.292729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13478886
• LogD (pH = 7.4): 0.13489711
• Log P: 0.1348985
• Molar Refractivity: 100.01 cm^3
• Polarizability: 38.278236 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.3
• LOG S: -2.93
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4