[(3R,4R)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 519469
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCOCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)c1n[nH]c2c1cc(C)cc2
• InChI: InChI=1S/C19H26N4O3/c1-13-2-3-17-16(8-13)18(21-20-17)19(25)23-10-14(15(11-23)12-24)9-22-4-6-26-7-5-22/h2-3,8,14-15,24H,4-7,9-12H2,1H3,(H,20,21)/t14-,15-/m1/s1
• InChIKey: YLAQBESMXIGIIT-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(5-methyl-1H-indazole-3-carbonyl)-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol
• Synonyms: [(3R*,4R*)-1-[(5-methyl-1H-indazol-3-yl)carbonyl]-4-(morpholin-4-ylmethyl)pyrrolidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.388951
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2374493
• LogD (pH = 7.4): 0.16549227
• Log P: 0.32931724
• Molar Refractivity: 100.5594 cm^3
• Polarizability: 39.045288 Å^3
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.14
• LOG S: -2.15
• Polar Surface Area: 81.69 Å^2
• Rotatable Bonds: 4