(2S,4S)-N-(adamantan-2-yl)-4-(3-methoxypropanamido)-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 766060
• Molecular Formular: C20H33N3O3
• Molecular Mass: 363.49432
• Monoisotopic Mass: 363.25219193
• SMILES: C(=O)(NC1C2CC3CC1CC(C2)C3)[C@H]1N(C[C@H](C1)NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NC1C2CC3CC1CC(C2)C3)C
• InChI: InChI=1S/C20H33N3O3/c1-23-11-16(21-18(24)3-4-26-2)10-17(23)20(25)22-19-14-6-12-5-13(8-14)9-15(19)7-12/h12-17,19H,3-11H2,1-2H3,(H,21,24)(H,22,25)/t12?,13?,14?,15?,16-,17-,19?/m0/s1
• InChIKey: DLUDBEYDSYRGMF-KVGIZGHVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-(adamantan-2-yl)-4-(3-methoxypropanamido)-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-(adamantan-2-yl)-4-(3-methoxypropanamido)-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N-2-adamantyl-4-[(3-methoxypropanoyl)amino]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.165058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6735825
• LogD (pH = 7.4): 0.4343145
• Log P: 0.5056009
• Molar Refractivity: 99.1001 cm^3
• Polarizability: 39.301563 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.66
• LOG S: -2.41
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6