2-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase ID: 787179
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1nc(C)cc(c1C#N)C
• InChI: InChI=1S/C18H25N5O/c1-12-9-13(2)21-18(15(12)10-20)22-7-5-16-14(11-22)3-4-17(24)23(16)8-6-19/h9,14,16H,3-8,11,19H2,1-2H3/t14-,16+/m0/s1
• InChIKey: UOEZHFLLPXEZMO-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(4aS,8aR)-1-(2-aminoethyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]-4,6-dimethylpyridine-3-carbonitrile
• Synonyms: 2-[(4aS*,8aR*)-1-(2-aminoethyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]-4,6-dimethylnicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2987065
• LogD (pH = 7.4): -1.0536267
• Log P: 0.687244
• Molar Refractivity: 94.3097 cm^3
• Polarizability: 35.627632 Å^3
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.88
• Polar Surface Area: 86.25 Å^2
• Rotatable Bonds: 3