8-(1H-pyrazole-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 847778
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2n[nH]cc2)CC2(CN(C(=O)CC2)CCc2ncccc2)CCC1
• Canonical SMILES: O=C1CCC2(CN1CCc1ccccn1)CCCN(C2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C20H25N5O2/c26-18-5-9-20(14-24(18)13-7-16-4-1-2-10-21-16)8-3-12-25(15-20)19(27)17-6-11-22-23-17/h1-2,4,6,10-11H,3,5,7-9,12-15H2,(H,22,23)
• InChIKey: CIZAKDSKQIPKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1H-pyrazole-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1H-pyrazole-3-carbonyl)-2-[2-(pyridin-2-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(1H-pyrazol-3-ylcarbonyl)-2-(2-pyridin-2-ylethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.319954
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7830273
• LogD (pH = 7.4): 0.8259062
• Log P: 0.82700866
• Molar Refractivity: 101.8862 cm^3
• Polarizability: 38.701824 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.64
• LOG S: -1.34
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 4