{3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-9-cyclopentyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol

• ChemBase ID: 347758
• Molecular Formular: C20H33ClN4O
• Molecular Mass: 380.95522
• Monoisotopic Mass: 380.23428938
• SMILES: c1(c(c(n[nH]1)C)Cl)CN1CC(C2(CCN(CC2)C2CCCC2)CC1)CO
• Canonical SMILES: OCC1CN(CCC21CCN(CC2)C1CCCC1)Cc1[nH]nc(c1Cl)C
• InChI: InChI=1S/C20H33ClN4O/c1-15-19(21)18(23-22-15)13-24-9-6-20(16(12-24)14-26)7-10-25(11-8-20)17-4-2-3-5-17/h16-17,26H,2-14H2,1H3,(H,22,23)
• InChIKey: UZVISKBNBRBNPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-9-cyclopentyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• IUPAC Traditional name: {3-[(4-chloro-5-methyl-2H-pyrazol-3-yl)methyl]-9-cyclopentyl-3,9-diazaspiro[5.5]undecan-1-yl}methanol
• Synonyms: {3-[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl]-9-cyclopentyl-3,9-diazaspiro[5.5]undec-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.734185
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.27216
• LogD (pH = 7.4): -0.2039738
• Log P: 1.8793314
• Molar Refractivity: 107.9672 cm^3
• Polarizability: 41.75053 Å^3
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.56
• LOG S: -3.16
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 4