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

• ChemBase ID: 559418
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: N1(C(=O)c2cc3c([nH]cc3)cc2)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H30N4O2/c1-23-7-2-8-24(10-9-23)12-18-13-25(14-19(18)15-26)21(27)17-3-4-20-16(11-17)5-6-22-20/h3-6,11,18-19,22,26H,2,7-10,12-15H2,1H3/t18-,19-/m1/s1
• InChIKey: FYFIVEPXBQYCBQ-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.297837
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.300094
• LogD (pH = 7.4): -1.7517818
• Log P: 0.33132544
• Molar Refractivity: 108.8026 cm^3
• Polarizability: 42.685966 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: -0.55
• LOG S: -2.74
• Polar Surface Area: 62.81 Å^2
• Rotatable Bonds: 4