(4aS,8aS)-2-[2-(1H-1,3-benzodiazol-1-yl)propyl]-decahydroisoquinoline

• ChemBase ID: 709154
• Molecular Formular: C19H27N3
• Molecular Mass: 297.43778
• Monoisotopic Mass: 297.22049788
• SMILES: n1(cnc2c1cccc2)C(CN1C[C@@H]2[C@H](CC1)CCCC2)C
• Canonical SMILES: CC(n1cnc2c1cccc2)CN1CC[C@H]2[C@@H](C1)CCCC2
• InChI: InChI=1S/C19H27N3/c1-15(22-14-20-18-8-4-5-9-19(18)22)12-21-11-10-16-6-2-3-7-17(16)13-21/h4-5,8-9,14-17H,2-3,6-7,10-13H2,1H3/t15?,16-,17+/m0/s1
• InChIKey: OIZIQZLMZPPCCL-LRUHZDSUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-[2-(1H-1,3-benzodiazol-1-yl)propyl]-decahydroisoquinoline
• IUPAC Traditional name: (4aS,8aS)-2-[2-(1,3-benzodiazol-1-yl)propyl]-octahydro-1H-isoquinoline
• Synonyms: (4aS*,8aS*)-2-[2-(1H-benzimidazol-1-yl)propyl]decahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45312536
• LogD (pH = 7.4): 2.3696344
• Log P: 3.846169
• Molar Refractivity: 90.8651 cm^3
• Polarizability: 36.806877 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.5
• LOG S: -3.66
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3