(4aS,8aR)-6-(1,4-dimethyl-1H-indole-2-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 362962
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(n(c2c(c1)c(ccc2)C)C)C(=O)N1C[C@H]2[C@H](N(C(=O)CC2)CCNC)CC1
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc2c(n1C)cccc2C
• InChI: InChI=1S/C22H30N4O2/c1-15-5-4-6-19-17(15)13-20(24(19)3)22(28)25-11-9-18-16(14-25)7-8-21(27)26(18)12-10-23-2/h4-6,13,16,18,23H,7-12,14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: WDVFASWQGAKGDL-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1,4-dimethyl-1H-indole-2-carbonyl)-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1,4-dimethylindole-2-carbonyl)-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(1,4-dimethyl-1H-indol-2-yl)carbonyl]-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9927565
• LogD (pH = 7.4): -0.94141835
• Log P: 1.1879607
• Molar Refractivity: 110.9185 cm^3
• Polarizability: 43.431633 Å^3
• Polar Surface Area: 57.58 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: 0.61
• LOG S: -2.51
• Polar Surface Area: 57.58 Å^2
• Rotatable Bonds: 4