2-(prop-2-en-1-yl)-9-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 663978
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1CC[C@@H](CC1)O)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)[C@@H]2CC[C@@H](CC2)O)CCC1=O
• InChI: InChI=1S/C19H30N2O3/c1-2-11-21-14-19(8-7-17(21)23)9-12-20(13-10-19)18(24)15-3-5-16(22)6-4-15/h2,15-16,22H,1,3-14H2/t15-,16+
• InChIKey: JOEOOAURNSHADT-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(prop-2-en-1-yl)-9-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(prop-2-en-1-yl)-9-[(1s,4s)-4-hydroxycyclohexanecarbonyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-allyl-9-[(cis-4-hydroxycyclohexyl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.15645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.759639
• LogD (pH = 7.4): 0.75964063
• Log P: 0.75964063
• Molar Refractivity: 93.4558 cm^3
• Polarizability: 36.342 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.11
• LOG S: -2.59
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3