[(3R,4R)-1-(1-methyl-1H-indole-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 862677
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C20H27N3O3/c1-21-18-5-3-2-4-15(18)10-19(21)20(25)23-12-16(17(13-23)14-24)11-22-6-8-26-9-7-22/h2-5,10,16-17,24H,6-9,11-14H2,1H3/t16-,17-/m1/s1
• InChIKey: GATVIONDBCCDJT-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(1-methyl-1H-indole-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(1-methylindole-2-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(1-methyl-1H-indol-2-yl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3236415
• LogD (pH = 7.4): 0.14833258
• Log P: 0.34942284
• Molar Refractivity: 101.7358 cm^3
• Polarizability: 39.925564 Å^3
• Polar Surface Area: 57.94 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: -1.05
• LOG S: -2.22
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 4