1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 589728
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: N1(C(=O)Cn2ncc(c2)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)Cn1ncc(c1)C
• InChI: InChI=1S/C18H31N5O2/c1-15-8-19-23(9-15)13-18(25)22-11-16(17(12-22)14-24)10-21-5-3-4-20(2)6-7-21/h8-9,16-17,24H,3-7,10-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: GSWVCZVWFIMKKQ-IAGOWNOFSA-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]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
• Synonyms: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(4-methyl-1H-pyrazol-1-yl)acetyl]-3-pyrrolidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417339
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.644677
• LogD (pH = 7.4): -3.104288
• Log P: -1.0057547
• Molar Refractivity: 110.4891 cm^3
• Polarizability: 38.113148 Å^3
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.64
• LOG S: -2.51
• Polar Surface Area: 64.84 Å^2
• Rotatable Bonds: 5