9-[(2S)-2-(methylamino)propanoyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 489428
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H](NC)C)CC2)CCc1ccncc1
• Canonical SMILES: CN[C@H](C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1)C
• InChI: InChI=1S/C20H30N4O2/c1-16(21-2)19(26)23-13-8-20(9-14-23)7-3-18(25)24(15-20)12-6-17-4-10-22-11-5-17/h4-5,10-11,16,21H,3,6-9,12-15H2,1-2H3/t16-/m0/s1
• InChIKey: UAOUGOLWOXCZPR-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2S)-2-(methylamino)propanoyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(2S)-2-(methylamino)propanoyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(N-methyl-L-alanyl)-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.960455
• LogD (pH = 7.4): -1.3459238
• Log P: 0.17428383
• Molar Refractivity: 101.2603 cm^3
• Polarizability: 39.538452 Å^3
• Polar Surface Area: 65.54 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: 0.47
• LOG S: -0.92
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5