(4aS,8aR)-1-(3-aminopropyl)-6-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 609197
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: c1(nc2c(n1C)cccc2)CN1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H29N5O/c1-23-18-6-3-2-5-16(18)22-19(23)14-24-12-9-17-15(13-24)7-8-20(26)25(17)11-4-10-21/h2-3,5-6,15,17H,4,7-14,21H2,1H3/t15-,17+/m0/s1
• InChIKey: MTSMFHROAUUHFX-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-aminopropyl)-6-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-aminopropyl)-6-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-aminopropyl)-6-[(1-methyl-1H-benzimidazol-2-yl)methyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.870435
• LogD (pH = 7.4): -2.452851
• Log P: 0.28598452
• Molar Refractivity: 102.9125 cm^3
• Polarizability: 41.320847 Å^3
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -3.47
• Polar Surface Area: 67.39 Å^2
• Rotatable Bonds: 5