9-(1H-1,2,3-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 616518
• Molecular Formular: C21H28N6O2
• Molecular Mass: 396.48602
• Monoisotopic Mass: 396.22737417
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)c1cc3nn[nH]c3cc1)CC2)C1CN(CC1)C
• Canonical SMILES: CN1CCC(C1)N1CC2(CCN(CC2)C(=O)c2ccc3c(c2)nn[nH]3)CCC1=O
• InChI: InChI=1S/C21H28N6O2/c1-25-9-5-16(13-25)27-14-21(6-4-19(27)28)7-10-26(11-8-21)20(29)15-2-3-17-18(12-15)23-24-22-17/h2-3,12,16H,4-11,13-14H2,1H3,(H,22,23,24)
• InChIKey: JRANLKIETUNWTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1H-1,2,3-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(1H-1,2,3-benzotriazole-5-carbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-2-(1-methylpyrrolidin-3-yl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.503952
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.18255
• LogD (pH = 7.4): -0.4683095
• Log P: -0.15976328
• Molar Refractivity: 110.6777 cm^3
• Polarizability: 42.938564 Å^3
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.43
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 2