(1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide

• ChemBase编号: 160913
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: c12c(cccc1)CCC[C@@H]2C(=O)N[C@H]1C2CCN(C1)CC2
• Canonical SMILES: O=C([C@H]1CCCc2c1cccc2)N[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C18H24N2O/c21-18(19-17-12-20-10-8-14(17)9-11-20)16-7-3-5-13-4-1-2-6-15(13)16/h1-2,4,6,14,16-17H,3,5,7-12H2,(H,19,21)/t16-,17+/m0/s1
• InChIKey: KOAZNWLKDYIEHQ-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• IUPAC传统名: (1S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
• 别名: [S-(R*,R*)]-N-1-Azabicyclo[2.2.2]oct-3-yl-1,2,3,4-tetrahydro-1-naphthalenecarboxamide; (1S)-N-(3S)-1-Azabicyclo[2.2.2]oct-3-yl-1,2,3,4-tetrahydro-1-naphthalenecarboxamide

登记号

• CAS号: 177793-79-2
• PubChem SID: 162255048
• PubChem CID: 15338431

理论计算性质

• Acid pKa: 15.762545
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.0016388098
• LogD (pH = 7.4): 1.7623007
• Log P: 2.440627
• 摩尔折射率: 84.4693 cm^3
• 极化性: 32.902737 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - A795300

Palonosetron intermediate.