1-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-oxopropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 451560
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C20H29N5O2/c1-22-11-8-20(9-12-22)15-24(14-13-23(20)2)18(26)7-10-25-17-6-4-3-5-16(17)21-19(25)27/h3-6H,7-15H2,1-2H3,(H,21,27)
• InChIKey: XDXBYOAVYUOQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-oxopropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(3-{1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl}-3-oxopropyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[3-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undec-4-yl)-3-oxopropyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6112928
• LogD (pH = 7.4): -1.2823013
• Log P: 0.34350872
• Molar Refractivity: 106.9011 cm^3
• Polarizability: 40.50743 Å^3
• Polar Surface Area: 59.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.21
• Polar Surface Area: 64.58 Å^2
• Rotatable Bonds: 3