ethyl N-[(1R,3S)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)cyclopentyl]carbamate

• ChemBase ID: 342005
• Molecular Formular: C18H24N2O3
• Molecular Mass: 316.39476
• Monoisotopic Mass: 316.17869264
• SMILES: N1(C(=O)[C@@H]2C[C@H](NC(=O)OCC)CC2)Cc2c(CC1)cccc2
• Canonical SMILES: CCOC(=O)N[C@@H]1CC[C@@H](C1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H24N2O3/c1-2-23-18(22)19-16-8-7-14(11-16)17(21)20-10-9-13-5-3-4-6-15(13)12-20/h3-6,14,16H,2,7-12H2,1H3,(H,19,22)/t14-,16+/m0/s1
• InChIKey: AOVKWSFKBDOUPE-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-[(1R,3S)-3-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)cyclopentyl]carbamate
• IUPAC Traditional name: ethyl N-[(1R,3S)-3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)cyclopentyl]carbamate
• Synonyms: ethyl [(1R*,3S*)-3-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)cyclopentyl]carbamate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.030669
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.151704
• LogD (pH = 7.4): 2.1517043
• Log P: 2.1517043
• Molar Refractivity: 87.9257 cm^3
• Polarizability: 34.079617 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.64
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4