[(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 588049
• Molecular Formular: C21H29N3O3
• Molecular Mass: 371.47326
• Monoisotopic Mass: 371.2208918
• SMILES: N1(C(=O)c2cc3[nH]ccc3cc2)C[C@H]([C@H](C1)CO)CN1CCC(CC1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCC(CC1)CO)C(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C21H29N3O3/c25-13-15-4-7-23(8-5-15)10-18-11-24(12-19(18)14-26)21(27)17-2-1-16-3-6-22-20(16)9-17/h1-3,6,9,15,18-19,22,25-26H,4-5,7-8,10-14H2/t18-,19-/m1/s1
• InChIKey: FYGNLALBQYXWLG-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-{[4-(hydroxymethyl)piperidin-1-yl]methyl}-1-(1H-indole-6-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: (1-{[(3R*,4R*)-4-(hydroxymethyl)-1-(1H-indol-6-ylcarbonyl)pyrrolidin-3-yl]methyl}piperidin-4-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795516
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.02994
• LogD (pH = 7.4): -1.4687015
• Log P: 0.20290644
• Molar Refractivity: 106.4294 cm^3
• Polarizability: 41.77138 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.59
• LOG S: -2.71
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 5