(3S,4aS,8aS)-2-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-N-tert-butyl-decahydroisoquinoline-3-carboxamide

• ChemBase ID: 621969
• Molecular Formular: C20H36N4O2
• Molecular Mass: 364.52544
• Monoisotopic Mass: 364.28382641
• SMILES: N1(C(=O)[C@H]2N(C[C@H](C2)N)C)[C@H](C(=O)NC(C)(C)C)C[C@H]2[C@@H](C1)CCCC2
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)N1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)C
• InChI: InChI=1S/C20H36N4O2/c1-20(2,3)22-18(25)16-9-13-7-5-6-8-14(13)11-24(16)19(26)17-10-15(21)12-23(17)4/h13-17H,5-12,21H2,1-4H3,(H,22,25)/t13-,14+,15-,16-,17-/m0/s1
• InChIKey: XYGYQSCPZWSNMS-QEOTZNIISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4aS,8aS)-2-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-N-tert-butyl-decahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3S,4aS,8aS)-2-[(2S,4S)-4-amino-1-methylpyrrolidine-2-carbonyl]-N-tert-butyl-octahydro-1H-isoquinoline-3-carboxamide
• Synonyms: (3S,4aS,8aS)-2-{[(2S,4S)-4-amino-1-methylpyrrolidin-2-yl]carbonyl}-N-(tert-butyl)decahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.606788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3088248
• LogD (pH = 7.4): -1.1804727
• Log P: 0.7601388
• Molar Refractivity: 102.8664 cm^3
• Polarizability: 40.849953 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -3.16
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3