1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one

• ChemBase ID: 524507
• Molecular Formular: C18H27N3O2
• Molecular Mass: 317.42588
• Monoisotopic Mass: 317.21032712
• SMILES: N1(C(=O)CCc2ncccc2)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C18H27N3O2/c22-14-16-13-21(12-15(16)11-20-9-3-4-10-20)18(23)7-6-17-5-1-2-8-19-17/h1-2,5,8,15-16,22H,3-4,6-7,9-14H2/t15-,16-/m1/s1
• InChIKey: WTHDLQUMQQCNLK-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-3-(hydroxymethyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-3-(pyridin-2-yl)propan-1-one
• Synonyms: [(3R*,4R*)-1-(3-pyridin-2-ylpropanoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.41734
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.602738
• LogD (pH = 7.4): -2.225804
• Log P: -0.18774083
• Molar Refractivity: 90.4133 cm^3
• Polarizability: 35.265133 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.11
• LOG S: -1.62
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 6