2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 336444
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(nc2c(n1C)ccc(C(=O)N[C@@H]1CC[C@H](CC1)O)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C19H26N4O3/c1-22-17-7-2-12(18(26)20-13-3-5-14(24)6-4-13)10-16(17)21-19(22)23-9-8-15(25)11-23/h2,7,10,13-15,24-25H,3-6,8-9,11H2,1H3,(H,20,26)/t13-,14-,15-/m0/s1
• InChIKey: JZWFPBIIVBDWHB-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(trans-4-hydroxycyclohexyl)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.424899
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8600547
• LogD (pH = 7.4): 1.0179645
• Log P: 1.0204421
• Molar Refractivity: 99.2848 cm^3
• Polarizability: 38.575256 Å^3
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.06
• LOG S: -3.17
• Polar Surface Area: 90.62 Å^2
• Rotatable Bonds: 3