[(2S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

• ChemBase ID: 416488
• Molecular Formular: C17H30N4O
• Molecular Mass: 306.4463
• Monoisotopic Mass: 306.2419616
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1Cc1c[nH]nc1C1CCCCC1)N(C)C
• InChI: InChI=1S/C17H30N4O/c1-20(2)15-8-16(12-22)21(11-15)10-14-9-18-19-17(14)13-6-4-3-5-7-13/h9,13,15-16,22H,3-8,10-12H2,1-2H3,(H,18,19)/t15-,16+/m1/s1
• InChIKey: SHHXYSKCTPKBFV-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• IUPAC Traditional name: [(2S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol
• Synonyms: [(2S,4R)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-4-(dimethylamino)pyrrolidin-2-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.615305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.569666
• LogD (pH = 7.4): -0.024631085
• Log P: 1.8002104
• Molar Refractivity: 90.63 cm^3
• Polarizability: 35.048477 Å^3
• Polar Surface Area: 55.39 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: 2.11
• LOG S: -2.23
• Polar Surface Area: 55.39 Å^2
• Rotatable Bonds: 5