[(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 828436
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C[C@H]([C@H](C1)CO)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1C[C@H](C)O[C@@H](C1)C)Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C22H32N2O3/c1-15-8-23(9-16(2)26-15)10-18-11-24(12-19(18)14-25)13-22-17(3)20-6-4-5-7-21(20)27-22/h4-7,15-16,18-19,25H,8-14H2,1-3H3/t15-,16+,18-,19-/m1/s1
• InChIKey: ROEUULZRHHSFIZ-UKBAYJJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3587174
• LogD (pH = 7.4): -0.15860075
• Log P: 2.176084
• Molar Refractivity: 108.1434 cm^3
• Polarizability: 43.32587 Å^3
• Polar Surface Area: 49.08 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: 2.21
• LOG S: -2.8
• Polar Surface Area: 49.08 Å^2
• Rotatable Bonds: 5