N-[(8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxane-4-carboxamide

• ChemBase ID: 352186
• Molecular Formular: C25H40N2O3
• Molecular Mass: 416.5967
• Monoisotopic Mass: 416.30389315
• SMILES: C(=O)(NCC1OC2(CCN(CC3=CC[C@@H](C(=C)C)CC3)CC2)CC1)C1CCOCC1
• Canonical SMILES: O=C(C1CCOCC1)NCC1CCC2(O1)CCN(CC2)CC1=CC[C@H](CC1)C(=C)C
• InChI: InChI=1S/C25H40N2O3/c1-19(2)21-5-3-20(4-6-21)18-27-13-11-25(12-14-27)10-7-23(30-25)17-26-24(28)22-8-15-29-16-9-22/h3,21-23H,1,4-18H2,2H3,(H,26,28)/t21-,23?/m1/s1
• InChIKey: JTXBUNKAQLIIHS-FKHAVUOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxane-4-carboxamide
• IUPAC Traditional name: N-[(8-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-2-yl)methyl]oxane-4-carboxamide
• Synonyms: N-[(8-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-1-oxa-8-azaspiro[4.5]dec-2-yl)methyl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.645354
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59702605
• LogD (pH = 7.4): 1.1027448
• Log P: 2.441176
• Molar Refractivity: 121.7024 cm^3
• Polarizability: 47.495174 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.74
• LOG S: -5.05
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6