(4aS,8aR)-1-(3-aminopropyl)-6-(1H-1,3-benzodiazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 478015
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cc4nc[nH]c4cc3)CC2)CCC1=O)CCCN
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C19H25N5O2/c20-7-1-8-24-17-6-9-23(11-14(17)3-5-18(24)25)19(26)13-2-4-15-16(10-13)22-12-21-15/h2,4,10,12,14,17H,1,3,5-9,11,20H2,(H,21,22)/t14-,17+/m0/s1
• InChIKey: IRYUMUMFQWJSIY-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-(1H-1,3-benzodiazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-(1H-1,3-benzodiazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-(1H-benzimidazol-5-ylcarbonyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.753397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.7577462
• LogD (pH = 7.4): -2.939866
• Log P: -0.74236715
• Molar Refractivity: 99.0179 cm^3
• Polarizability: 39.012203 Å^3
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.66
• LOG S: -2.54
• Polar Surface Area: 95.32 Å^2
• Rotatable Bonds: 4