(1R,3S)-3-(2-aminoethoxy)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 693287
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: C12([C@@H](C[C@@H]1OCCN)O)CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: NCCO[C@H]1C[C@H](C21CCN(CC2)Cc1ccc2c(c1)OCCO2)O
• InChI: InChI=1S/C19H28N2O4/c20-5-8-25-18-12-17(22)19(18)3-6-21(7-4-19)13-14-1-2-15-16(11-14)24-10-9-23-15/h1-2,11,17-18,22H,3-10,12-13,20H2/t17-,18+/m1/s1
• InChIKey: VCLJRWMKJQZJFK-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-(2-aminoethoxy)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-(2-aminoethoxy)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-(2-aminoethoxy)-7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.4873204
• LogD (pH = 7.4): -2.7373903
• Log P: 0.15777677
• Molar Refractivity: 95.211 cm^3
• Polarizability: 37.802868 Å^3
• Polar Surface Area: 77.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.42
• LOG S: -1.09
• Polar Surface Area: 77.18 Å^2
• Rotatable Bonds: 5