ethyl 4-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidine-1-carboxylate

• ChemBase编号: 587673
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1([C@H]2CN(C3CCN(C(=O)OCC)CC3)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O2/c1-2-27-22(26)23-12-10-20(11-13-23)25-16-19-8-9-21(17-25)24(15-19)14-18-6-4-3-5-7-18/h3-7,19-21H,2,8-17H2,1H3/t19-,21-/m1/s1
• InChIKey: NZTCMTLJICOCPZ-TZIWHRDSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[(1S,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[(1S*,5R*)-6-benzyl-3,6-diazabicyclo[3.2.2]non-3-yl]piperidine-1-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.91581416
• LogD (pH = 7.4): 0.1897712
• Log P: 2.561648
• 摩尔折射率: 108.5667 cm^3
• 极化性: 42.561764 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.22
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5