5-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 322766
• Molecular Formular: C20H28N4O4
• Molecular Mass: 388.46072
• Monoisotopic Mass: 388.2110554
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)N1C[C@@H]([C@@H](CC1)N)OC)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: CO[C@H]1CN(CC[C@H]1N)C(=O)c1ccc2c(c1)[nH]c(=O)n2[C@@H]1CC[C@H](CC1)O
• InChI: InChI=1S/C20H28N4O4/c1-28-18-11-23(9-8-15(18)21)19(26)12-2-7-17-16(10-12)22-20(27)24(17)13-3-5-14(25)6-4-13/h2,7,10,13-15,18,25H,3-6,8-9,11,21H2,1H3,(H,22,27)/t13-,14-,15-,18+/m1/s1
• InChIKey: DBTJQTDQOUSFBJ-ADAWSYLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[(3S,4R)-4-amino-3-methoxypiperidine-1-carbonyl]-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazol-2-one
• Synonyms: 5-{[(3S*,4R*)-4-amino-3-methoxypiperidin-1-yl]carbonyl}-1-(trans-4-hydroxycyclohexyl)-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.737033
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8991618
• LogD (pH = 7.4): -1.8065721
• Log P: 0.0649628
• Molar Refractivity: 105.8963 cm^3
• Polarizability: 40.11765 Å^3
• Polar Surface Area: 108.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.07
• LOG S: -2.43
• Polar Surface Area: 113.58 Å^2
• Rotatable Bonds: 3