(4aS,8aS)-2-[(1-methyl-1H-indol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 576093
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: n1(c2c(cc1)cc(CN1C[C@H]3[C@@](CC1)(CCNC3)O)cc2)C
• Canonical SMILES: Cn1ccc2c1ccc(c2)CN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C18H25N3O/c1-20-8-4-15-10-14(2-3-17(15)20)12-21-9-6-18(22)5-7-19-11-16(18)13-21/h2-4,8,10,16,19,22H,5-7,9,11-13H2,1H3/t16-,18-/m0/s1
• InChIKey: OMAINJGCCZAWOV-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[(1-methyl-1H-indol-5-yl)methyl]-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-[(1-methylindol-5-yl)methyl]-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[(1-methyl-1H-indol-5-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.391214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3407884
• LogD (pH = 7.4): -1.8728338
• Log P: 0.99676645
• Molar Refractivity: 89.5106 cm^3
• Polarizability: 36.12286 Å^3
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.21
• LOG S: -1.41
• Polar Surface Area: 40.43 Å^2
• Rotatable Bonds: 2