(3S,4S)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase ID: 516438
• Molecular Formular: C21H30N4O3
• Molecular Mass: 386.4879
• Monoisotopic Mass: 386.23179084
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)Cc1c(c(OC)ccc1)OCCn1cncc1
• Canonical SMILES: COc1cccc(c1OCCn1ccnc1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C21H30N4O3/c1-27-20-6-4-5-17(21(20)28-12-11-23-10-7-22-16-23)13-24-14-18(19(26)15-24)25-8-2-3-9-25/h4-7,10,16,18-19,26H,2-3,8-9,11-15H2,1H3/t18-,19-/m0/s1
• InChIKey: BBSPGSALXJXBEE-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-({2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-({2-[2-(imidazol-1-yl)ethoxy]-3-methoxyphenyl}methyl)-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• Synonyms: (3'S*,4'S*)-1'-{2-[2-(1H-imidazol-1-yl)ethoxy]-3-methoxybenzyl}-1,3'-bipyrrolidin-4'-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.185033
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6654396
• LogD (pH = 7.4): -0.69201535
• Log P: 1.1885761
• Molar Refractivity: 108.6914 cm^3
• Polarizability: 42.322327 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.63
• LOG S: -2.4
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 8