(2S,4S)-4-[(adamantan-2-yl)amino]-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 633340
• Molecular Formular: C20H35N3O
• Molecular Mass: 333.5114
• Monoisotopic Mass: 333.27801276
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC2C3CC4CC2CC(C3)C4)C1)C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(C)C)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C20H35N3O/c1-4-21-20(24)18-10-17(11-23(18)12(2)3)22-19-15-6-13-5-14(8-15)9-16(19)7-13/h12-19,22H,4-11H2,1-3H3,(H,21,24)/t13?,14?,15?,16?,17-,18-,19?/m0/s1
• InChIKey: SPSCMVMZJVPPFN-AVGKFFPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-[(adamantan-2-yl)amino]-N-ethyl-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(adamantan-2-ylamino)-N-ethyl-1-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(2-adamantylamino)-N-ethyl-1-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.848111
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2451298
• LogD (pH = 7.4): -0.71486783
• Log P: 2.1866345
• Molar Refractivity: 97.1941 cm^3
• Polarizability: 38.916 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: 3.1
• LOG S: -1.88
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3