7-methyl-3-[6-(propan-2-yl)-1H-indole-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

• ChemBase ID: 397678
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1([nH]c2c(c1)ccc(c2)C(C)C)C(=O)N1CCC2(C(=O)NCCCN2C)CC1
• Canonical SMILES: CN1CCCNC(=O)C21CCN(CC2)C(=O)c1cc2c([nH]1)cc(cc2)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)16-5-6-17-14-19(24-18(17)13-16)20(27)26-11-7-22(8-12-26)21(28)23-9-4-10-25(22)3/h5-6,13-15,24H,4,7-12H2,1-3H3,(H,23,28)
• InChIKey: WUQGCFNBUGFJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3-[6-(propan-2-yl)-1H-indole-2-carbonyl]-3,7,11-triazaspiro[5.6]dodecan-12-one
• IUPAC Traditional name: 3-(6-isopropyl-1H-indole-2-carbonyl)-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
• Synonyms: 3-[(6-isopropyl-1H-indol-2-yl)carbonyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.477162
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.686232
• LogD (pH = 7.4): 1.0402986
• Log P: 1.5731153
• Molar Refractivity: 111.2754 cm^3
• Polarizability: 43.511208 Å^3
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.81
• LOG S: -2.68
• Polar Surface Area: 68.44 Å^2
• Rotatable Bonds: 2