(2S)-N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 492023
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: c1(=O)n(c2c(n1C)cc(NC(=O)N1[C@H](CO)CCC1)c(c2)N(C)C)C
• Canonical SMILES: OC[C@@H]1CCCN1C(=O)Nc1cc2c(cc1N(C)C)n(c(=O)n2C)C
• InChI: InChI=1S/C17H25N5O3/c1-19(2)13-9-15-14(20(3)17(25)21(15)4)8-12(13)18-16(24)22-7-5-6-11(22)10-23/h8-9,11,23H,5-7,10H2,1-4H3,(H,18,24)/t11-/m0/s1
• InChIKey: MQHKXPAJVQZWNH-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S)-N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-1,3-benzodiazol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S)-N-[6-(dimethylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.95496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4700855
• LogD (pH = 7.4): 0.470426
• Log P: 0.4704315
• Molar Refractivity: 97.4918 cm^3
• Polarizability: 35.587807 Å^3
• Polar Surface Area: 79.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.08
• LOG S: -3.11
• Polar Surface Area: 82.74 Å^2
• Rotatable Bonds: 3