(1R,3S)-3-methoxy-7-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 380253
• Molecular Formular: C21H29NO4
• Molecular Mass: 359.45926
• Monoisotopic Mass: 359.20965841
• SMILES: C12([C@](C[C@H]1O)(OC)C)CCN(C(=O)c1cc(c(cc1)OC)CC=C)CC2
• Canonical SMILES: C=CCc1cc(ccc1OC)C(=O)N1CCC2(CC1)[C@H](O)C[C@]2(C)OC
• InChI: InChI=1S/C21H29NO4/c1-5-6-15-13-16(7-8-17(15)25-3)19(24)22-11-9-21(10-12-22)18(23)14-20(21,2)26-4/h5,7-8,13,18,23H,1,6,9-12,14H2,2-4H3/t18-,20+/m1/s1
• InChIKey: SVFGVTQZWMMQFZ-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-methoxy-7-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-methoxy-7-[4-methoxy-3-(prop-2-en-1-yl)benzoyl]-3-methyl-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-7-(3-allyl-4-methoxybenzoyl)-3-methoxy-3-methyl-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664699
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0196996
• LogD (pH = 7.4): 2.0196998
• Log P: 2.0196998
• Molar Refractivity: 102.0216 cm^3
• Polarizability: 39.230003 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.29
• LOG S: -3.78
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5