[(3R,4R)-1-(3-chloro-4-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase ID: 532797
• Molecular Formular: C20H30ClN3O2
• Molecular Mass: 379.9241
• Monoisotopic Mass: 379.2026549
• SMILES: N1(C(=O)c2cc(c(cc2)C)Cl)C[C@H]([C@H](C1)CO)CN1CCN(CCC1)C
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCN(CC1)C)C(=O)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C20H30ClN3O2/c1-15-4-5-16(10-19(15)21)20(26)24-12-17(18(13-24)14-25)11-23-7-3-6-22(2)8-9-23/h4-5,10,17-18,25H,3,6-9,11-14H2,1-2H3/t17-,18-/m1/s1
• InChIKey: WUXMOYFPGZGPNX-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3R,4R)-1-(3-chloro-4-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC Traditional name: [(3R,4R)-1-(3-chloro-4-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl]methanol
• Synonyms: {(3R*,4R*)-1-(3-chloro-4-methylbenzoyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2835004
• LogD (pH = 7.4): -0.73741764
• Log P: 1.3500295
• Molar Refractivity: 107.5621 cm^3
• Polarizability: 41.107357 Å^3
• Polar Surface Area: 47.02 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: 0.78
• LOG S: -2.64
• Polar Surface Area: 47.02 Å^2
• Rotatable Bonds: 4