9-[(2S)-2-amino-3-hydroxypropanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 548081
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CO)CC2)Cc1cnccc1
• Canonical SMILES: OC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1cccnc1)N
• InChI: InChI=1S/C18H26N4O3/c19-15(12-23)17(25)21-8-5-18(6-9-21)4-3-16(24)22(13-18)11-14-2-1-7-20-10-14/h1-2,7,10,15,23H,3-6,8-9,11-13,19H2/t15-/m0/s1
• InChIKey: RZAVZTQJDXLUNQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S)-2-amino-3-hydroxypropanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S)-2-amino-3-hydroxypropanoyl]-2-(pyridin-3-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(pyridin-3-ylmethyl)-9-L-seryl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.917704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.9296057
• LogD (pH = 7.4): -2.1697476
• Log P: -1.5938678
• Molar Refractivity: 93.2744 cm^3
• Polarizability: 36.4963 Å^3
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.64
• LOG S: -1.19
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 4