9-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 839279
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: C(=O)([C@H]([C@H](O)C)N)N1CCC2(CN(C(=O)CC2)CCCn2cncc2)CC1
• Canonical SMILES: C[C@H]([C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCCn1cncc1)N)O
• InChI: InChI=1S/C19H31N5O3/c1-15(25)17(20)18(27)23-10-5-19(6-11-23)4-3-16(26)24(13-19)9-2-8-22-12-7-21-14-22/h7,12,14-15,17,25H,2-6,8-11,13,20H2,1H3/t15-,17+/m1/s1
• InChIKey: QTQSADNIQNENFH-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-[3-(1H-imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S,3R)-2-amino-3-hydroxybutanoyl]-2-[3-(imidazol-1-yl)propyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(1H-imidazol-1-yl)propyl]-9-L-threonyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.705649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.572804
• LogD (pH = 7.4): -2.4151785
• Log P: -1.7172067
• Molar Refractivity: 102.0434 cm^3
• Polarizability: 39.747757 Å^3
• Polar Surface Area: 104.69 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: -0.35
• LOG S: -2.96
• Polar Surface Area: 104.69 Å^2
• Rotatable Bonds: 6