(1R,3S)-3-(2-aminoethoxy)-7-(1,7-dimethyl-1H-indole-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 581039
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: c1(n(c2c(c1)cccc2C)C)C(=O)N1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc2c(n1C)c(C)ccc2)O
• InChI: InChI=1S/C21H29N3O3/c1-14-4-3-5-15-12-16(23(2)19(14)15)20(26)24-9-6-21(7-10-24)17(25)13-18(21)27-11-8-22/h3-5,12,17-18,25H,6-11,13,22H2,1-2H3/t17-,18+/m1/s1
• InChIKey: XWPXRDQCSPXIBA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-(1,7-dimethyl-1H-indole-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-(1,7-dimethylindole-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-[(1,7-dimethyl-1H-indol-2-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681758
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2259593
• LogD (pH = 7.4): -1.24995
• Log P: 0.75710046
• Molar Refractivity: 105.4846 cm^3
• Polarizability: 41.690334 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -3.26
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 4