(4S)-4-amino-5-oxo-5-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]pentanoic acid

• ChemBase ID: 567562
• Molecular Formular: C17H27N3O4
• Molecular Mass: 337.41398
• Monoisotopic Mass: 337.20015636
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@H](CCC(=O)O)N)CC2)CC=C
• Canonical SMILES: C=CCN1CC2(CCN(CC2)C(=O)[C@H](CCC(=O)O)N)CCC1=O
• InChI: InChI=1S/C17H27N3O4/c1-2-9-20-12-17(6-5-14(20)21)7-10-19(11-8-17)16(24)13(18)3-4-15(22)23/h2,13H,1,3-12,18H2,(H,22,23)/t13-/m0/s1
• InChIKey: CEBDYNZBMMXJFN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-amino-5-oxo-5-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]pentanoic acid
• IUPAC Traditional name: (4S)-4-amino-5-oxo-5-[3-oxo-2-(prop-2-en-1-yl)-2,9-diazaspiro[5.5]undecan-9-yl]pentanoic acid
• Synonyms: (4S)-5-(2-allyl-3-oxo-2,9-diazaspiro[5.5]undec-9-yl)-4-amino-5-oxopentanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.006059
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.9470086
• LogD (pH = 7.4): -2.9709055
• Log P: -2.9402924
• Molar Refractivity: 89.2281 cm^3
• Polarizability: 34.847313 Å^3
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.38
• LOG S: -1.99
• Polar Surface Area: 103.94 Å^2
• Rotatable Bonds: 6