(2S)-2-{3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanamido}propanamide

• ChemBase ID: 674771
• Molecular Formular: C18H25N5O4S
• Molecular Mass: 407.4872
• Monoisotopic Mass: 407.16272531
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)N[C@H](C(=O)N)C)N1CCCC1
• Canonical SMILES: O=C(N[C@H](C(=O)N)C)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H25N5O4S/c1-12(18(19)25)20-17(24)8-7-16-21-14-11-13(5-6-15(14)22(16)2)28(26,27)23-9-3-4-10-23/h5-6,11-12H,3-4,7-10H2,1-2H3,(H2,19,25)(H,20,24)/t12-/m0/s1
• InChIKey: IEXWWTCGLGUJTO-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanamido}propanamide
• IUPAC Traditional name: (2S)-2-{3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]propanamido}propanamide
• Synonyms: N~2~-{3-[1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazol-2-yl]propanoyl}-L-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.073779
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4610038
• LogD (pH = 7.4): -0.45328137
• Log P: -0.4531737
• Molar Refractivity: 103.8111 cm^3
• Polarizability: 41.829212 Å^3
• Polar Surface Area: 127.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.13
• LOG S: -3.77
• Polar Surface Area: 127.39 Å^2
• Rotatable Bonds: 6