2-(2-hydroxyethyl)-9-(1H-indole-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 455487
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: C(=O)(N1CCC2(CN(C(=O)CC2)CCO)CC1)c1cc2[nH]ccc2cc1
• Canonical SMILES: OCCN1CC2(CCN(CC2)C(=O)c2ccc3c(c2)[nH]cc3)CCC1=O
• InChI: InChI=1S/C20H25N3O3/c24-12-11-23-14-20(5-3-18(23)25)6-9-22(10-7-20)19(26)16-2-1-15-4-8-21-17(15)13-16/h1-2,4,8,13,21,24H,3,5-7,9-12,14H2
• InChIKey: YLGHQZWMHKXOJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-9-(1H-indole-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-9-(1H-indole-6-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-9-(1H-indol-6-ylcarbonyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 99.4707 cm^3
• Polarizability: 38.99128 Å^3
• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.941848
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.56444126
• LogD (pH = 7.4): 0.56444156
• Log P: 0.56444156

供应商提供(Chembridge)

• Polar Surface Area: 76.64 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: -0.07
• LOG S: -3.04