(2S,4R)-4-amino-1-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 537804
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)N1[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)Cn1c(nc2c1cccc2)C1CC1)N
• InChI: InChI=1S/C18H23N5O2/c1-20-18(25)15-8-12(19)9-22(15)16(24)10-23-14-5-3-2-4-13(14)21-17(23)11-6-7-11/h2-5,11-12,15H,6-10,19H2,1H3,(H,20,25)/t12-,15+/m1/s1
• InChIKey: UNPLNAJLVLYBQQ-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(2-cyclopropyl-1,3-benzodiazol-1-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(2-cyclopropyl-1H-benzimidazol-1-yl)acetyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.50965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.625085
• LogD (pH = 7.4): -1.9860291
• Log P: -0.23767506
• Molar Refractivity: 92.4705 cm^3
• Polarizability: 37.30473 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.36
• LOG S: -2.0
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 4