(4aS,8aR)-6-{2-[cyclopentyl(methyl)amino]acetyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 720799
• Molecular Formular: C19H34N4O2
• Molecular Mass: 350.49886
• Monoisotopic Mass: 350.26817635
• SMILES: N1([C@H]2[C@H](CN(C(=O)CN(C3CCCC3)C)CC2)CCC1=O)CCNC
• Canonical SMILES: CNCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CN(C1CCCC1)C
• InChI: InChI=1S/C19H34N4O2/c1-20-10-12-23-17-9-11-22(13-15(17)7-8-18(23)24)19(25)14-21(2)16-5-3-4-6-16/h15-17,20H,3-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: ILKRDOXYURQRBH-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-{2-[cyclopentyl(methyl)amino]acetyl}-1-[2-(methylamino)ethyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-{2-[cyclopentyl(methyl)amino]acetyl}-1-[2-(methylamino)ethyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(N-cyclopentyl-N-methylglycyl)-1-[2-(methylamino)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -6.2062025
• LogD (pH = 7.4): -3.3986247
• Log P: -0.17587395
• Molar Refractivity: 99.1883 cm^3
• Polarizability: 39.00971 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.58
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 6