[(3R,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 866013
• Molecular Formular: C22H30N2O2
• Molecular Mass: 354.4858
• Monoisotopic Mass: 354.23072821
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCCC1)Cc1c2c(c(cc1)OC)cccc2
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCC1)Cc1ccc(c2c1cccc2)OC
• InChI: InChI=1S/C22H30N2O2/c1-26-22-9-8-17(20-6-2-3-7-21(20)22)12-24-14-18(19(15-24)16-25)13-23-10-4-5-11-23/h2-3,6-9,18-19,25H,4-5,10-16H2,1H3/t18-,19-/m1/s1
• InChIKey: RQQOADUHZMSSAF-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-[(4-methoxynaphthalen-1-yl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(4-methoxy-1-naphthyl)methyl]-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6196792
• LogD (pH = 7.4): -1.159603
• Log P: 2.2064915
• Molar Refractivity: 106.9259 cm^3
• Polarizability: 42.878235 Å^3
• Polar Surface Area: 35.94 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: 2.55
• LOG S: -2.95
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 6