[(3R,4S)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 574284
• Molecular Formular: C20H28FN3O2
• Molecular Mass: 361.4536232
• Monoisotopic Mass: 361.21655537
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C20H28FN3O2/c1-22-19(9-15-8-18(21)2-3-20(15)22)13-24-11-16(17(12-24)14-25)10-23-4-6-26-7-5-23/h2-3,8-9,16-17,25H,4-7,10-14H2,1H3/t16-,17-/m1/s1
• InChIKey: XOTCGVBMVCWVSA-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-1-[(5-fluoro-1-methylindol-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4S*)-1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418179
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.862094
• LogD (pH = 7.4): -0.60973006
• Log P: 1.1355292
• Molar Refractivity: 101.6231 cm^3
• Polarizability: 40.100296 Å^3
• Polar Surface Area: 40.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -1.49
• Polar Surface Area: 40.87 Å^2
• Rotatable Bonds: 5