(1R,3S)-3-methoxy-7-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 429176
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1cc3ncn(c3cc1)C)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc2c(c1)ncn2C)O
• InChI: InChI=1S/C18H23N3O3/c1-20-11-19-13-9-12(3-4-14(13)20)17(23)21-7-5-18(6-8-21)15(22)10-16(18)24-2/h3-4,9,11,15-16,22H,5-8,10H2,1-2H3/t15-,16+/m1/s1
• InChIKey: RYWOKAFLPWLFFP-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-(1-methyl-1H-1,3-benzodiazole-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-(1-methyl-1,3-benzodiazole-5-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-methoxy-7-[(1-methyl-1H-benzimidazol-5-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23718768
• LogD (pH = 7.4): 0.30716628
• Log P: 0.30815795
• Molar Refractivity: 90.4401 cm^3
• Polarizability: 35.668884 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.57
• LOG S: -2.42
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2