(2S,4S)-4-(cyclooctylamino)-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 691820
• Molecular Formular: C18H35N3O
• Molecular Mass: 309.49
• Monoisotopic Mass: 309.27801276
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC1CCCCCCC1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC1CCCCCCC1
• InChI: InChI=1S/C18H35N3O/c1-4-19-18(22)17-12-16(13-21(17)14(2)3)20-15-10-8-6-5-7-9-11-15/h14-17,20H,4-13H2,1-3H3,(H,19,22)/t16-,17-/m0/s1
• InChIKey: PIPOVYTVFJIZQG-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(cyclooctylamino)-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(cyclooctylamino)-N-ethyl-1-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(cyclooctylamino)-N-ethyl-1-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.99876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.789179
• LogD (pH = 7.4): -0.07342126
• Log P: 2.6992397
• Molar Refractivity: 91.9601 cm^3
• Polarizability: 36.69389 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.59
• LOG S: -1.58
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3