[(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 362889
• Molecular Formular: C22H30N2O3
• Molecular Mass: 370.4852
• Monoisotopic Mass: 370.22564283
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCCCC2)oc2c(c1C)ccc(c2)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCC1)C(=O)c1oc2c(c1C)ccc(c2)C
• InChI: InChI=1S/C22H30N2O3/c1-15-6-7-19-16(2)21(27-20(19)10-15)22(26)24-12-17(18(13-24)14-25)11-23-8-4-3-5-9-23/h6-7,10,17-18,25H,3-5,8-9,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: HSCSLONKJDUESW-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(3,6-dimethyl-1-benzofuran-2-carbonyl)-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-4-(piperidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417322
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0172305
• LogD (pH = 7.4): 0.45674765
• Log P: 2.2818174
• Molar Refractivity: 107.7436 cm^3
• Polarizability: 42.01977 Å^3
• Polar Surface Area: 56.92 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: 1.66
• LOG S: -3.32
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 4