(2S,4R)-4-(cyclooctylamino)-N-ethyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 623679
• Molecular Formular: C21H34N4O
• Molecular Mass: 358.52086
• Monoisotopic Mass: 358.27326173
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC1CCCCCCC1)Cc1ccncc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1ccncc1)NC1CCCCCCC1
• InChI: InChI=1S/C21H34N4O/c1-2-23-21(26)20-14-19(24-18-8-6-4-3-5-7-9-18)16-25(20)15-17-10-12-22-13-11-17/h10-13,18-20,24H,2-9,14-16H2,1H3,(H,23,26)/t19-,20+/m1/s1
• InChIKey: CTOPCQUHRFYVMQ-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(cyclooctylamino)-N-ethyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(cyclooctylamino)-N-ethyl-1-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(cyclooctylamino)-N-ethyl-1-(4-pyridinylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.559452
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8591722
• LogD (pH = 7.4): -0.33574548
• Log P: 2.4326575
• Molar Refractivity: 105.2484 cm^3
• Polarizability: 41.702995 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -1.93
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 5