methyl (2S)-1-[2-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate

• ChemBase ID: 652558
• Molecular Formular: C27H33N3O5
• Molecular Mass: 479.56802
• Monoisotopic Mass: 479.24202117
• SMILES: N1(C(=O)Cc2ccc(N3CCC(NCc4cc5c(OCO5)cc4)CC3)cc2)[C@H](C(=O)OC)CCC1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(cc1)N1CCC(CC1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H33N3O5/c1-33-27(32)23-3-2-12-30(23)26(31)16-19-4-7-22(8-5-19)29-13-10-21(11-14-29)28-17-20-6-9-24-25(15-20)35-18-34-24/h4-9,15,21,23,28H,2-3,10-14,16-18H2,1H3/t23-/m0/s1
• InChIKey: MAGYXTNFVLOFOM-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[2-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-[2-(4-{4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]piperidin-1-yl}phenyl)acetyl]pyrrolidine-2-carboxylate
• Synonyms: methyl 1-[(4-{4-[(1,3-benzodioxol-5-ylmethyl)amino]-1-piperidinyl}phenyl)acetyl]-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.58768374
• LogD (pH = 7.4): 0.5332126
• Log P: 2.5925434
• Molar Refractivity: 132.0857 cm^3
• Polarizability: 51.35536 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.05
• LOG S: -4.9
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7