(1R,3S)-3-(2-hydroxyethoxy)-7-(5-methoxy-1H-indole-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 558570
• Molecular Formular: C20H26N2O5
• Molecular Mass: 374.43084
• Monoisotopic Mass: 374.18417194
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc2c([nH]1)ccc(c2)OC)O
• InChI: InChI=1S/C20H26N2O5/c1-26-14-2-3-15-13(10-14)11-16(21-15)19(25)22-6-4-20(5-7-22)17(24)12-18(20)27-9-8-23/h2-3,10-11,17-18,21,23-24H,4-9,12H2,1H3/t17-,18+/m1/s1
• InChIKey: VOINRGFIDJHQRG-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-hydroxyethoxy)-7-(5-methoxy-1H-indole-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-hydroxyethoxy)-7-(5-methoxy-1H-indole-2-carbonyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-hydroxyethoxy)-7-[(5-methoxy-1H-indol-2-yl)carbonyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.651876
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.030786533
• LogD (pH = 7.4): -0.030788584
• Log P: -0.030786445
• Molar Refractivity: 100.3524 cm^3
• Polarizability: 39.788662 Å^3
• Polar Surface Area: 95.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.04
• LOG S: -2.35
• Polar Surface Area: 95.02 Å^2
• Rotatable Bonds: 5