(1R,6S)-N-butyl-6-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}cyclohex-3-ene-1-carboxamide

• ChemBase ID: 554370
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: C(=O)(N1CCC2(CN(C(=O)C2)CC)CC1)[C@@H]1[C@H](C(=O)NCCCC)CC=CC1
• Canonical SMILES: CCCCNC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CCC2(CC1)CN(C(=O)C2)CC
• InChI: InChI=1S/C22H35N3O3/c1-3-5-12-23-20(27)17-8-6-7-9-18(17)21(28)25-13-10-22(11-14-25)15-19(26)24(4-2)16-22/h6-7,17-18H,3-5,8-16H2,1-2H3,(H,23,27)/t17-,18+/m1/s1
• InChIKey: GNDALSTUCDLUSM-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-N-butyl-6-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: (1R,6S)-N-butyl-6-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decane-8-carbonyl}cyclohex-3-ene-1-carboxamide
• Synonyms: (1R*,6S*)-N-butyl-6-[(2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)carbonyl]cyclohex-3-ene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.923512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9288024
• LogD (pH = 7.4): 0.928804
• Log P: 0.928804
• Molar Refractivity: 110.7202 cm^3
• Polarizability: 42.456116 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -3.61
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6