[(3R,4R)-4-(azepan-1-ylmethyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 515460
• Molecular Formular: C18H32N2O3
• Molecular Mass: 324.45828
• Monoisotopic Mass: 324.24129289
• SMILES: N1(C(=O)C2CCOCC2)C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)C1CCOCC1
• InChI: InChI=1S/C18H32N2O3/c21-14-17-13-20(18(22)15-5-9-23-10-6-15)12-16(17)11-19-7-3-1-2-4-8-19/h15-17,21H,1-14H2/t16-,17-/m1/s1
• InChIKey: MQLWKESXZDRBRF-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-(azepan-1-ylmethyl)-1-(oxane-4-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-(1-azepanylmethyl)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)-3-pyrrolidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417341
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2498085
• LogD (pH = 7.4): -2.1795385
• Log P: 0.18725027
• Molar Refractivity: 91.6238 cm^3
• Polarizability: 35.74861 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.67
• LOG S: -2.14
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 4