(1R,3S)-3-ethoxy-7-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase ID: 396039
• Molecular Formular: C20H29N3O3
• Molecular Mass: 359.46256
• Monoisotopic Mass: 359.2208918
• SMILES: C12([C@@H](C[C@@H]1OCC)O)CCN(c1cc(C(=O)N3CCCC3)ccn1)CC2
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)c1nccc(c1)C(=O)N1CCCC1)O
• InChI: InChI=1S/C20H29N3O3/c1-2-26-17-14-16(24)20(17)6-11-22(12-7-20)18-13-15(5-8-21-18)19(25)23-9-3-4-10-23/h5,8,13,16-17,24H,2-4,6-7,9-12,14H2,1H3/t16-,17+/m1/s1
• InChIKey: NIFWCINSGSJZAY-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-3-ethoxy-7-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC Traditional name: (1R,3S)-3-ethoxy-7-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]-7-azaspiro[3.5]nonan-1-ol
• Synonyms: (1R*,3S*)-3-ethoxy-7-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-7-azaspiro[3.5]nonan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.681762
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9895342
• LogD (pH = 7.4): 1.044901
• Log P: 1.0456581
• Molar Refractivity: 101.5077 cm^3
• Polarizability: 38.32799 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.1
• LOG S: -3.22
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 4