(4aS,8aR)-1-(2-aminoethyl)-6-[(2,5-dimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 429077
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: N1([C@H]2[C@H](CN(Cc3c(ccc(c3)OC)OC)CC2)CCC1=O)CCN
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C19H29N3O3/c1-24-16-4-5-18(25-2)15(11-16)13-21-9-7-17-14(12-21)3-6-19(23)22(17)10-8-20/h4-5,11,14,17H,3,6-10,12-13,20H2,1-2H3/t14-,17+/m0/s1
• InChIKey: GOAVESDPLOMSBE-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-[(2,5-dimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-[(2,5-dimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(2,5-dimethoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.2706513
• LogD (pH = 7.4): -2.2967317
• Log P: 0.32758155
• Molar Refractivity: 97.8393 cm^3
• Polarizability: 38.420753 Å^3
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -2.72
• Polar Surface Area: 68.03 Å^2
• Rotatable Bonds: 6