(1R,3S)-3-(2-aminoethoxy)-7-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 852107
• Molecular Formular: C20H28ClN3O2
• Molecular Mass: 377.90822
• Monoisotopic Mass: 377.18700483
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CCC2([C@@H](C[C@@H]2OCCN)O)CC1
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1[nH]c2c(c1C)cccc2Cl)O
• InChI: InChI=1S/C20H28ClN3O2/c1-13-14-3-2-4-15(21)19(14)23-16(13)12-24-8-5-20(6-9-24)17(25)11-18(20)26-10-7-22/h2-4,17-18,23,25H,5-12,22H2,1H3/t17-,18+/m1/s1
• InChIKey: BUXVRKNVLPAMIL-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.639849
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.7225456
• LogD (pH = 7.4): -0.9771876
• Log P: 1.7808734
• Molar Refractivity: 105.0636 cm^3
• Polarizability: 42.33826 Å^3
• Polar Surface Area: 74.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.24
• LOG S: -2.86
• Polar Surface Area: 74.51 Å^2
• Rotatable Bonds: 5