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

• ChemBase ID: 372675
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](N)CC)CC2)CCc1cnccc1
• Canonical SMILES: CC[C@@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1cccnc1)N
• InChI: InChI=1S/C20H30N4O2/c1-2-17(21)19(26)23-12-8-20(9-13-23)7-5-18(25)24(15-20)11-6-16-4-3-10-22-14-16/h3-4,10,14,17H,2,5-9,11-13,15,21H2,1H3/t17-/m0/s1
• InChIKey: MWXRFEVUBVDLAQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S)-2-aminobutanoyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S)-2-aminobutanoyl]-2-[2-(pyridin-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[(2S)-2-aminobutanoyl]-2-(2-pyridin-3-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5107007
• LogD (pH = 7.4): -0.81143147
• Log P: 0.26422584
• Molar Refractivity: 101.0097 cm^3
• Polarizability: 39.53861 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -1.16
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 5