[(3R,4R)-1-(3-chloro-4-propoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 668161
• Molecular Formular: C20H29ClN2O3
• Molecular Mass: 380.90886
• Monoisotopic Mass: 380.18667048
• SMILES: N1(C(=O)c2cc(c(cc2)OCCC)Cl)C[C@H]([C@H](C1)CO)CN1CCCC1
• Canonical SMILES: CCCOc1ccc(cc1Cl)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCC1
• InChI: InChI=1S/C20H29ClN2O3/c1-2-9-26-19-6-5-15(10-18(19)21)20(25)23-12-16(17(13-23)14-24)11-22-7-3-4-8-22/h5-6,10,16-17,24H,2-4,7-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: UVOREFQSSLCTTO-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(3-chloro-4-propoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(3-chloro-4-propoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-(3-chloro-4-propoxybenzoyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3074411
• LogD (pH = 7.4): 0.03537344
• Log P: 2.0569854
• Molar Refractivity: 104.8822 cm^3
• Polarizability: 40.367687 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -4.05
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7