9-[4-(aminomethyl)benzoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 854989
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1ccc(cc1)CN)CC2)Cc1ccncc1
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccncc1
• InChI: InChI=1S/C23H28N4O2/c24-15-18-1-3-20(4-2-18)22(29)26-13-9-23(10-14-26)8-5-21(28)27(17-23)16-19-6-11-25-12-7-19/h1-4,6-7,11-12H,5,8-10,13-17,24H2
• InChIKey: CXVLAHXQEWDDPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(aminomethyl)benzoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[4-(aminomethyl)benzoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-[4-(aminomethyl)benzoyl]-2-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2960818
• LogD (pH = 7.4): -1.1567768
• Log P: 0.7883507
• Molar Refractivity: 113.021 cm^3
• Polarizability: 43.38134 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.34
• LOG S: -1.78
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 4