(1R,3S)-7-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 833992
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: c1(C(=O)N2CCC3([C@](C[C@H]3O)(OC)C)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: CO[C@@]1(C)C[C@H](C21CCN(CC2)C(=O)c1ccn(c1)C(C)(C)C)O
• InChI: InChI=1S/C19H30N2O3/c1-17(2,3)21-9-6-14(13-21)16(23)20-10-7-19(8-11-20)15(22)12-18(19,4)24-5/h6,9,13,15,22H,7-8,10-12H2,1-5H3/t15-,18+/m1/s1
• InChIKey: DWTOQMWWUISYJB-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(1-tert-butyl-1H-pyrrole-3-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-7-(1-tert-butylpyrrole-3-carbonyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664699
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4363201
• LogD (pH = 7.4): 1.4363202
• Log P: 1.4363202
• Molar Refractivity: 94.7322 cm^3
• Polarizability: 36.434444 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.47
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 3