(3S,5S,9R)-5-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione

• ChemBase ID: 470450
• Molecular Formular: C19H20ClN3O2S
• Molecular Mass: 389.899
• Monoisotopic Mass: 389.09647558
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NCc1c(c2c(s1)cccc2)Cl)CCC3
• Canonical SMILES: O=C1[C@H]2CCCN2C(=O)[C@H]2N1C[C@H](C2)NCc1sc2c(c1Cl)cccc2
• InChI: InChI=1S/C19H20ClN3O2S/c20-17-12-4-1-2-6-15(12)26-16(17)9-21-11-8-14-19(25)22-7-3-5-13(22)18(24)23(14)10-11/h1-2,4,6,11,13-14,21H,3,5,7-10H2/t11-,13+,14-/m0/s1
• InChIKey: CJVMEQKHKZMKLQ-YUTCNCBUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S,9R)-5-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• IUPAC Traditional name: (3S,5S,9R)-5-{[(3-chloro-1-benzothiophen-2-yl)methyl]amino}-1,7-diazatricyclo[7.3.0.0^3,^7]dodecane-2,8-dione
• Synonyms: (2S,5aR,10aS)-2-{[(3-chloro-1-benzothien-2-yl)methyl]amino}octahydro-5H,10H-dipyrrolo[1,2-a:1',2'-d]pyrazine-5,10-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.17212
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4507248
• LogD (pH = 7.4): 1.2824733
• Log P: 1.9872762
• Molar Refractivity: 100.2646 cm^3
• Polarizability: 40.413563 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.17
• LOG S: -1.99
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3