[(3R,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 678762
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H32N4O2/c25-14-17-13-24(12-16(17)11-23-8-4-5-9-23)20(26)18-10-21-22-19(18)15-6-2-1-3-7-15/h10,15-17,25H,1-9,11-14H2,(H,21,22)/t16-,17-/m1/s1
• InChIKey: ZYVDTSXNXMZGNA-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.204631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0684783
• LogD (pH = 7.4): -0.6881551
• Log P: 1.1611724
• Molar Refractivity: 103.8227 cm^3
• Polarizability: 39.32695 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.13
• LOG S: -2.79
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5