1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 718775
• Molecular Formular: C19H33N5O2
• Molecular Mass: 363.49762
• Monoisotopic Mass: 363.26342532
• SMILES: N1(C(=O)CCn2nc(cc2)C)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)CCn1ccc(n1)C
• InChI: InChI=1S/C19H33N5O2/c1-16-4-8-24(20-16)9-5-19(26)23-13-17(18(14-23)15-25)12-22-7-3-6-21(2)10-11-22/h4,8,17-18,25H,3,5-7,9-15H2,1-2H3/t17-,18-/m1/s1
• InChIKey: PPPMYIBWTKEZKR-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
• Synonyms: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.7906876
• LogD (pH = 7.4): -3.249339
• Log P: -1.1507932
• Molar Refractivity: 114.7388 cm^3
• Polarizability: 39.949818 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.47
• LOG S: -2.76
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 6