(2S,4S)-4-amino-N-methyl-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 464543
• Molecular Formular: C17H31N3O
• Molecular Mass: 293.44754
• Monoisotopic Mass: 293.24671263
• SMILES: N1([C@H](C(=O)NC)C[C@@H](C1)N)CCC1=C(CCCC1(C)C)C
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1CCC1=C(C)CCCC1(C)C)N
• InChI: InChI=1S/C17H31N3O/c1-12-6-5-8-17(2,3)14(12)7-9-20-11-13(18)10-15(20)16(21)19-4/h13,15H,5-11,18H2,1-4H3,(H,19,21)/t13-,15-/m0/s1
• InChIKey: AITCUQAQKJMTEC-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-methyl-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-methyl-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-methyl-1-[2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.160372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.400776
• LogD (pH = 7.4): -0.65064687
• Log P: 1.3538067
• Molar Refractivity: 87.632 cm^3
• Polarizability: 34.6112 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -3.94
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4