[(3R,4R)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 655859
• Molecular Formular: C18H29ClN4O2
• Molecular Mass: 368.90146
• Monoisotopic Mass: 368.19790387
• SMILES: c1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCN(CCC2)C)n(cc(c1)Cl)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cc(cn1C)Cl
• InChI: InChI=1S/C18H29ClN4O2/c1-20-4-3-5-22(7-6-20)9-14-10-23(11-15(14)13-24)18(25)17-8-16(19)12-21(17)2/h8,12,14-15,24H,3-7,9-11,13H2,1-2H3/t14-,15-/m1/s1
• InChIKey: ZBKIEXYGAKONNF-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(4-chloro-1-methyl-1H-pyrrole-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-[(4-chloro-1-methyl-1H-pyrrol-2-yl)carbonyl]-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5834043
• LogD (pH = 7.4): -2.0485919
• Log P: 0.060169414
• Molar Refractivity: 102.0539 cm^3
• Polarizability: 38.850105 Å^3
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.06
• LOG S: -2.29
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 4