methyl (2S)-1-[2-(4-{4-[(prop-2-en-1-yl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate

• ChemBase ID: 324292
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: N1(C(=O)Cc2ccc(N3CCC(CC3)NCC=C)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: C=CCNC1CCN(CC1)c1ccc(cc1)CC(=O)N1CCC[C@H]1C(=O)OC
• InChI: InChI=1S/C22H31N3O3/c1-3-12-23-18-10-14-24(15-11-18)19-8-6-17(7-9-19)16-21(26)25-13-4-5-20(25)22(27)28-2/h3,6-9,18,20,23H,1,4-5,10-16H2,2H3/t20-/m0/s1
• InChIKey: ODWRJHPJWBEKDE-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[2-(4-{4-[(prop-2-en-1-yl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-(2-{4-[4-(prop-2-en-1-ylamino)piperidin-1-yl]phenyl}acetyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-({4-[4-(allylamino)-1-piperidinyl]phenyl}acetyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2329981
• LogD (pH = 7.4): -0.3066594
• Log P: 1.9760866
• Molar Refractivity: 110.8689 cm^3
• Polarizability: 42.731 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -4.22
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 7