8-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 534403
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C19H26N4O3/c1-22-11-19(10-15(22)18(25)26)5-7-23(8-6-19)17-13(16(20)24)9-12-3-2-4-14(12)21-17/h9,15H,2-8,10-11H2,1H3,(H2,20,24)(H,25,26)
• InChIKey: INZORDLXXPQRTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-{3-carbamoyl-5H,6H,7H-cyclopenta[b]pyridin-2-yl}-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-[3-(aminocarbonyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1673826
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9751693
• LogD (pH = 7.4): -1.4717532
• Log P: -1.464028
• Molar Refractivity: 98.9445 cm^3
• Polarizability: 37.0822 Å^3
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.89
• LOG S: -4.64
• Polar Surface Area: 99.76 Å^2
• Rotatable Bonds: 3