6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 728196
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: N1(C(=O)c2cc3c(nc(s3)N)c(c2)C)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C18H21N3OS/c1-10-3-4-12-8-21(9-14(12)5-10)17(22)13-6-11(2)16-15(7-13)23-18(19)20-16/h3,6-7,12,14H,4-5,8-9H2,1-2H3,(H2,19,20)/t12-,14+/m1/s1
• InChIKey: ZWDCMDSPGDOKLW-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 6-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: 4-methyl-6-{[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]carbonyl}-1,3-benzothiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.790726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1909885
• LogD (pH = 7.4): 3.2223873
• Log P: 3.2228038
• Molar Refractivity: 94.498 cm^3
• Polarizability: 36.220005 Å^3
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -4.04
• Polar Surface Area: 59.22 Å^2
• Rotatable Bonds: 1