2-[3-(dimethylamino)propyl]-9-(1H-indol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 317292
• Molecular Formular: C23H34N4O
• Molecular Mass: 382.54226
• Monoisotopic Mass: 382.27326173
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc3c([nH]cc3)cc1)CC2)CCCN(C)C
• Canonical SMILES: CN(CCCN1CC2(CCN(CC2)Cc2ccc3c(c2)cc[nH]3)CCC1=O)C
• InChI: InChI=1S/C23H34N4O/c1-25(2)12-3-13-27-18-23(8-6-22(27)28)9-14-26(15-10-23)17-19-4-5-21-20(16-19)7-11-24-21/h4-5,7,11,16,24H,3,6,8-10,12-15,17-18H2,1-2H3
• InChIKey: WROJUASQVDPZPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(dimethylamino)propyl]-9-(1H-indol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[3-(dimethylamino)propyl]-9-(1H-indol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[3-(dimethylamino)propyl]-9-(1H-indol-5-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.408476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.631718
• LogD (pH = 7.4): -1.7042367
• Log P: 1.9765521
• Molar Refractivity: 115.7338 cm^3
• Polarizability: 46.002357 Å^3
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.91
• Polar Surface Area: 42.58 Å^2
• Rotatable Bonds: 6