(10aS)-10,10,10a-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase ID: 184124
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: [C@@]12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)C
• Canonical SMILES: O=C1CCN2[C@@](N1)(C)C(C)(C)c1c2cccc1
• InChI: InChI=1S/C14H18N2O/c1-13(2)10-6-4-5-7-11(10)16-9-8-12(17)15-14(13,16)3/h4-7H,8-9H2,1-3H3,(H,15,17)/t14-/m0/s1
• InChIKey: ASXASADEFMUYPU-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10aS)-10,10,10a-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC Traditional name: (10aS)-10,10,10a-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164240034
• PubChem CID: 928576

CALCULATED PROPERTIES

• Acid pKa: 11.7057
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3982968
• LogD (pH = 7.4): 2.3982782
• Log P: 2.3982973
• Molar Refractivity: 67.9592 cm^3
• Polarizability: 25.946217 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds