N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 697920
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C(=O)C(C)(C)C)C[C@@H]([C@@H](NC(=O)c2cc3nc([nH]c3cc2)C)C1)C1CC1
• Canonical SMILES: O=C(C(C)(C)C)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C21H28N4O2/c1-12-22-16-8-7-14(9-17(16)23-12)19(26)24-18-11-25(20(27)21(2,3)4)10-15(18)13-5-6-13/h7-9,13,15,18H,5-6,10-11H2,1-4H3,(H,22,23)(H,24,26)/t15-,18+/m1/s1
• InChIKey: CHJQFSKNUJTMOI-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2-methyl-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(3R*,4S*)-4-cyclopropyl-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]-2-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9089882
• LogD (pH = 7.4): 2.1920297
• Log P: 2.1973476
• Molar Refractivity: 103.7074 cm^3
• Polarizability: 41.088676 Å^3
• Polar Surface Area: 78.09 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: 1.92
• LOG S: -3.53
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4