[(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol

• ChemBase ID: 821159
• Molecular Formular: C20H34N4O2
• Molecular Mass: 362.50956
• Monoisotopic Mass: 362.26817635
• SMILES: c1(c(n(c(c1)C)C)C)C(=O)N1C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1cc(n(c1C)C)C
• InChI: InChI=1S/C20H34N4O2/c1-15-10-19(16(2)22(15)4)20(26)24-12-17(18(13-24)14-25)11-23-7-5-6-21(3)8-9-23/h10,17-18,25H,5-9,11-14H2,1-4H3/t17-,18-/m1/s1
• InChIKey: BOXZLOMAPBNGQJ-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,2,5-trimethyl-1H-pyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,2,5-trimethylpyrrole-3-carbonyl)pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(1,2,5-trimethyl-1H-pyrrol-3-yl)carbonyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6995208
• LogD (pH = 7.4): -2.154766
• Log P: -0.06475374
• Molar Refractivity: 107.671 cm^3
• Polarizability: 40.474743 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: -0.57
• LOG S: -2.67
• Polar Surface Area: 51.95 Å^2
• Rotatable Bonds: 4