(3S)-1-(5-{2-azaspiro[4.4]nonane-2-carbonyl}-1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-3-ol

• ChemBase ID: 614994
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(nc2c(n1C)ccc(C(=O)N1CC3(CC1)CCCC3)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)N1CCC2(C1)CCCC2
• InChI: InChI=1S/C21H28N4O2/c1-23-18-5-4-15(12-17(18)22-20(23)24-10-6-16(26)13-24)19(27)25-11-9-21(14-25)7-2-3-8-21/h4-5,12,16,26H,2-3,6-11,13-14H2,1H3/t16-/m0/s1
• InChIKey: VXXRPSZZEDGVFJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-(5-{2-azaspiro[4.4]nonane-2-carbonyl}-1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S)-1-(5-{2-azaspiro[4.4]nonane-2-carbonyl}-1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-3-ol
• Synonyms: (3S)-1-[5-(2-azaspiro[4.4]non-2-ylcarbonyl)-1-methyl-1H-benzimidazol-2-yl]-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827527
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2496889
• LogD (pH = 7.4): 2.4033518
• Log P: 2.4057488
• Molar Refractivity: 105.3083 cm^3
• Polarizability: 40.90236 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.23
• LOG S: -2.94
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 2