2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 498446
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)N1CCC2(CN(C(C(=O)O)C2)CCC)CC1
• Canonical SMILES: CCCN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C20H30N4O3/c1-2-9-24-13-20(12-16(24)19(26)27)7-10-23(11-8-20)18(25)17-14-5-3-4-6-15(14)21-22-17/h16H,2-13H2,1H3,(H,21,22)(H,26,27)
• InChIKey: MZOGCMPGPWTLBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-propyl-8-(4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-propyl-8-(4,5,6,7-tetrahydro-1H-indazol-3-ylcarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3905482
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5920775
• LogD (pH = 7.4): -0.5922776
• Log P: -0.59206384
• Molar Refractivity: 103.797 cm^3
• Polarizability: 39.177483 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.94
• LOG S: -4.8
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4