9-[(3R)-3-hydroxy-3-phenylpropyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 503657
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)CCC2(C1)CCN(CC[C@H](c1ccccc1)O)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)CC[C@H](c2ccccc2)O)CCC1=O
• InChI: InChI=1S/C21H30N2O2/c1-2-13-23-17-21(10-8-20(23)25)11-15-22(16-12-21)14-9-19(24)18-6-4-3-5-7-18/h2-7,19,24H,1,8-17H2/t19-/m1/s1
• InChIKey: KMJSFGFSERJNGC-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(3R)-3-hydroxy-3-phenylpropyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(3R)-3-hydroxy-3-phenylpropyl]-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-[(3R)-3-hydroxy-3-phenylpropyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.5
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 2.11

JChem

• Molar Refractivity: 101.7534 cm^3
• Polarizability: 39.610218 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.4435
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3273643
• LogD (pH = 7.4): 0.16445176
• Log P: 1.9600606