[(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 443779
• Molecular Formular: C22H34N4O
• Molecular Mass: 370.53156
• Monoisotopic Mass: 370.27326173
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C)Cc1cc2c(n(cc2)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)Cc1ccc2c(c1)ccn2C
• InChI: InChI=1S/C22H34N4O/c1-23-7-3-8-25(11-10-23)14-20-15-26(16-21(20)17-27)13-18-4-5-22-19(12-18)6-9-24(22)2/h4-6,9,12,20-21,27H,3,7-8,10-11,13-17H2,1-2H3/t20-,21-/m1/s1
• InChIKey: OYXQPHHHRPFSQX-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4S)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methylindol-5-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4S*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1-methyl-1H-indol-5-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418181
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.341227
• LogD (pH = 7.4): -2.641096
• Log P: 1.1984059
• Molar Refractivity: 113.3702 cm^3
• Polarizability: 45.028553 Å^3
• Polar Surface Area: 34.88 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: 1.16
• LOG S: -1.88
• Polar Surface Area: 34.88 Å^2
• Rotatable Bonds: 5