(3S)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl(2H2)methyl](3-2H)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase编号: 178415
• 分子式: C18H26N2
• 平均质量: 270.41244
• 单一同位素质量: 270.20959884
• SMILES: c12c(cccc1)CCC[C@@H]2CN[C@H]1C2CCN(C1)CC2
• Canonical SMILES: c1ccc2c(c1)[C@H](CCC2)CN[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C18H26N2/c1-2-7-17-14(4-1)5-3-6-16(17)12-19-18-13-20-10-8-15(18)9-11-20/h1-2,4,7,15-16,18-19H,3,5-6,8-13H2/t16-,18-/m1/s1
• InChIKey: BCXAOEQLKWKVHU-SJLPKXTDSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl(^2H₂)methyl](3-^2H)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC传统名: (3S)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl(^2H₂)methyl](3-^2H)-1-azabicyclo[2.2.2]octan-3-amine
• 别名: [S-(R*,R*)]-N-[(1,2,3,4-Tetrahydro-1-naphthalenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine-d3; (3S)-N-[[(1S)-1,2,3,4-Tetrahydro-1-naphthalenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine-d3

登记号

• PubChem SID: 164234325
• PubChem CID: 71752473

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0736883
• LogD (pH = 7.4): 0.30866104
• Log P: 3.055142
• 摩尔折射率: 84.3429 cm^3
• 极化性: 33.189754 Å^3
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: Colourless Oil

详细说明

Toronto Research Chemicals - T295677

Labelled Palonosetron intermediate.