N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 654247
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCC1=CCCCC1)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-24-19-8-7-16(20(27)22-11-9-15-5-3-2-4-6-15)13-18(19)23-21(24)25-12-10-17(26)14-25/h5,7-8,13,17,26H,2-4,6,9-12,14H2,1H3,(H,22,27)/t17-/m0/s1
• InChIKey: KIQNVDDSTOSIPF-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(cyclohex-1-en-1-yl)ethyl]-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[2-(1-cyclohexen-1-yl)ethyl]-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.440705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5221164
• LogD (pH = 7.4): 2.680718
• Log P: 2.683209
• Molar Refractivity: 107.8741 cm^3
• Polarizability: 41.391182 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.63
• LOG S: -4.13
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5