(2S,4S)-4-amino-1-{1-[(4-methoxyphenyl)amino]cyclohexanecarbonyl}-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 659130
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: N1(C(=O)C2(Nc3ccc(cc3)OC)CCCCC2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)C1(CCCCC1)Nc1ccc(cc1)OC)N
• InChI: InChI=1S/C20H30N4O3/c1-22-18(25)17-12-14(21)13-24(17)19(26)20(10-4-3-5-11-20)23-15-6-8-16(27-2)9-7-15/h6-9,14,17,23H,3-5,10-13,21H2,1-2H3,(H,22,25)/t14-,17-/m0/s1
• InChIKey: QVZNOFGPUBRZSU-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-{1-[(4-methoxyphenyl)amino]cyclohexanecarbonyl}-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-{1-[(4-methoxyphenyl)amino]cyclohexanecarbonyl}-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-({1-[(4-methoxyphenyl)amino]cyclohexyl}carbonyl)-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.644457
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.251885
• LogD (pH = 7.4): -1.0458882
• Log P: 0.6920543
• Molar Refractivity: 104.5344 cm^3
• Polarizability: 40.42173 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.64
• LOG S: -2.48
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5