9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 325656
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: C(=O)([C@@H]([C@@H](O)C)N)N1CCC2(CN(C(=O)CC2)CCc2ncccc2)CC1
• Canonical SMILES: C[C@@H]([C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccccn1)N)O
• InChI: InChI=1S/C20H30N4O3/c1-15(25)18(21)19(27)23-12-8-20(9-13-23)7-5-17(26)24(14-20)11-6-16-4-2-3-10-22-16/h2-4,10,15,18,25H,5-9,11-14,21H2,1H3/t15-,18+/m0/s1
• InChIKey: JXWIPBISENVIOI-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2R,3S)-2-amino-3-hydroxybutanoyl]-2-[2-(pyridin-2-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-pyridin-2-ylethyl)-9-D-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): -3.2255418
• LogD (pH = 7.4): -1.4886992
• Log P: -0.8588081
• Molar Refractivity: 101.8704 cm^3
• Polarizability: 40.172012 Å^3
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -2.15
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 5