[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 775588
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(C(=O)c2cc3c(cc2)cccc3)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H31N3O2/c1-24-9-4-10-25(12-11-24)14-21-15-26(16-22(21)17-27)23(28)20-8-7-18-5-2-3-6-19(18)13-20/h2-3,5-8,13,21-22,27H,4,9-12,14-17H2,1H3/t21-,22-/m1/s1
• InChIKey: OWUXIMVMYQIYTI-FGZHOGPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(naphthalene-2-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(2-naphthoyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4096484
• LogD (pH = 7.4): -0.8616185
• Log P: 1.2220402
• Molar Refractivity: 114.1663 cm^3
• Polarizability: 45.00846 Å^3
• Polar Surface Area: 47.02 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: 0.75
• LOG S: -2.62
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4