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

• ChemBase ID: 857999
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C22H31N3O2/c1-23-20-9-5-4-8-17(20)12-21(23)22(27)25-14-18(19(15-25)16-26)13-24-10-6-2-3-7-11-24/h4-5,8-9,12,18-19,26H,2-3,6-7,10-11,13-16H2,1H3/t18-,19-/m1/s1
• InChIKey: ZPXXOKXYUICJRW-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5770245
• LogD (pH = 7.4): -0.5232315
• Log P: 1.862858
• Molar Refractivity: 109.4043 cm^3
• Polarizability: 42.93126 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.17
• LOG S: -2.89
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4