N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 551758
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@@H]1C[C@H](N(C1)C)CO)c2)N1C[C@H](CC1)O
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C19H27N5O3/c1-22-9-13(8-14(22)11-25)20-18(27)12-3-4-17-16(7-12)21-19(23(17)2)24-6-5-15(26)10-24/h3-4,7,13-15,25-26H,5-6,8-11H2,1-2H3,(H,20,27)/t13-,14+,15+/m1/s1
• InChIKey: DIOLAJVFHZXTBY-ILXRZTDVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(3R,5S)-5-(hydroxymethyl)-1-methyl-3-pyrrolidinyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391936
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.4714606
• LogD (pH = 7.4): -0.6051605
• Log P: -0.05559841
• Molar Refractivity: 103.1493 cm^3
• Polarizability: 40.103825 Å^3
• Polar Surface Area: 93.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.47
• LOG S: -2.83
• Polar Surface Area: 93.86 Å^2
• Rotatable Bonds: 4