N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase ID: 613077
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: N1(C[C@H](NC(=O)c2c(c(NCc3ncccc3)ccc2)C)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cccc(c1C)NCc1ccccn1)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)26-13-20(21(14-26)28-4)25-22(27)18-9-7-10-19(16(18)3)24-12-17-8-5-6-11-23-17/h5-11,15,20-21,24H,12-14H2,1-4H3,(H,25,27)/t20-,21-/m0/s1
• InChIKey: QGRZJNFUURGKPR-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• Synonyms: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482616
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30392814
• LogD (pH = 7.4): 1.4852477
• Log P: 2.3150954
• Molar Refractivity: 112.803 cm^3
• Polarizability: 42.821598 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -2.69
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 7