4-{[(1R,5S,6R)-3-(3-cyclohexylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 339945
• Molecular Formular: C19H32N2O3S
• Molecular Mass: 368.53398
• Monoisotopic Mass: 368.21336389
• SMILES: [C@@H]12[C@@H]([C@H]1CN1CCS(=O)(=O)CC1)CN(C2)C(=O)CCC1CCCCC1
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)[C@H]2CN1CCS(=O)(=O)CC1)CCC1CCCCC1
• InChI: InChI=1S/C19H32N2O3S/c22-19(7-6-15-4-2-1-3-5-15)21-13-17-16(18(17)14-21)12-20-8-10-25(23,24)11-9-20/h15-18H,1-14H2/t16-,17-,18+
• InChIKey: BEFQVXJEWAEMEO-NNZMDNLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,5S,6R)-3-(3-cyclohexylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{[(1R,5S,6R)-3-(3-cyclohexylpropanoyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: (1R*,5S*,6r)-3-(3-cyclohexylpropanoyl)-6-[(1,1-dioxidothiomorpholin-4-yl)methyl]-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6755862
• LogD (pH = 7.4): 0.68841624
• Log P: 0.68858224
• Molar Refractivity: 98.4475 cm^3
• Polarizability: 39.73148 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.63
• LOG S: -3.28
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 5