(2S,4S)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-cyclopentaneamido-1-methylpyrrolidine-2-carboxamide

• ChemBase ID: 729531
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: n1c([nH]c2c1cccc2)CCNC(=O)[C@H]1N(C[C@@H](NC(=O)C2CCCC2)C1)C
• Canonical SMILES: CN1C[C@H](C[C@H]1C(=O)NCCc1nc2c([nH]1)cccc2)NC(=O)C1CCCC1
• InChI: InChI=1S/C21H29N5O2/c1-26-13-15(23-20(27)14-6-2-3-7-14)12-18(26)21(28)22-11-10-19-24-16-8-4-5-9-17(16)25-19/h4-5,8-9,14-15,18H,2-3,6-7,10-13H2,1H3,(H,22,28)(H,23,27)(H,24,25)/t15-,18-/m0/s1
• InChIKey: BNXOHAGXHOAMMI-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-cyclopentaneamido-1-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-4-cyclopentaneamido-1-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-N-[2-(1H-benzimidazol-2-yl)ethyl]-4-[(cyclopentylcarbonyl)amino]-1-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805663
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.15269017
• LogD (pH = 7.4): 1.172315
• Log P: 1.2567512
• Molar Refractivity: 106.6478 cm^3
• Polarizability: 42.910034 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.84
• LOG S: -2.71
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6