methyl (2S)-1-({4-[1-(2-phenylethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate

• ChemBase ID: 639333
• Molecular Formular: C29H39N3O3
• Molecular Mass: 477.63826
• Monoisotopic Mass: 477.29914212
• SMILES: N1([C@H](C(=O)OC)CCC1)Cc1cc2CN(C3CCN(CC3)CCc3ccccc3)CCOc2cc1
• Canonical SMILES: COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(CCO2)C1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C29H39N3O3/c1-34-29(33)27-8-5-14-32(27)21-24-9-10-28-25(20-24)22-31(18-19-35-28)26-12-16-30(17-13-26)15-11-23-6-3-2-4-7-23/h2-4,6-7,9-10,20,26-27H,5,8,11-19,21-22H2,1H3/t27-/m0/s1
• InChIKey: YBMDHMQLMMXNSB-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-({4-[1-(2-phenylethyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-({4-[1-(2-phenylethyl)piperidin-4-yl]-3,5-dihydro-2H-1,4-benzoxazepin-7-yl}methyl)pyrrolidine-2-carboxylate
• Synonyms: methyl 1-({4-[1-(2-phenylethyl)-4-piperidinyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}methyl)-L-prolinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.611651
• LogD (pH = 7.4): 1.6166129
• Log P: 3.8084147
• Molar Refractivity: 140.5963 cm^3
• Polarizability: 54.992085 Å^3
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.28
• LOG S: -3.02
• Polar Surface Area: 45.25 Å^2
• Rotatable Bonds: 7