2-[2-(dimethylamino)ethyl]-9-(3-propyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 670318
• Molecular Formular: C20H33N5O2
• Molecular Mass: 375.50832
• Monoisotopic Mass: 375.26342532
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCN(C)C
• InChI: InChI=1S/C20H33N5O2/c1-4-5-17-16(14-21-22-17)19(27)24-10-8-20(9-11-24)7-6-18(26)25(15-20)13-12-23(2)3/h14H,4-13,15H2,1-3H3,(H,21,22)
• InChIKey: HTGONGISUWZODI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(dimethylamino)ethyl]-9-(3-propyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-[2-(dimethylamino)ethyl]-9-(3-propyl-1H-pyrazole-4-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[2-(dimethylamino)ethyl]-9-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.4734335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0997412
• LogD (pH = 7.4): -0.3443155
• Log P: 0.75508475
• Molar Refractivity: 107.6178 cm^3
• Polarizability: 40.650356 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.83
• LOG S: -2.65
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6