[(3R,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 751155
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)C)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C22H32N4O2/c1-15-16(2)23-21-19(15)5-4-6-20(21)22(28)26-12-17(18(13-26)14-27)11-25-9-7-24(3)8-10-25/h4-6,17-18,23,27H,7-14H2,1-3H3/t17-,18-/m1/s1
• InChIKey: STUCBKIGPXJDNS-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.332709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8946884
• LogD (pH = 7.4): -0.14278296
• Log P: 0.9843484
• Molar Refractivity: 114.1281 cm^3
• Polarizability: 44.37478 Å^3
• Polar Surface Area: 62.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.43
• LOG S: -2.95
• Polar Surface Area: 62.81 Å^2
• Rotatable Bonds: 4