(1R,5R)-3-[3-(2-ethoxyethoxy)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 485787
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)c2cc(OCCOCC)ccc2)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCOCCOc1cccc(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CCC
• InChI: InChI=1S/C21H32N2O3/c1-3-10-22-14-17-8-9-19(22)16-23(15-17)21(24)18-6-5-7-20(13-18)26-12-11-25-4-2/h5-7,13,17,19H,3-4,8-12,14-16H2,1-2H3/t17-,19-/m1/s1
• InChIKey: SZNQZYGHGXUTLL-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[3-(2-ethoxyethoxy)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-[3-(2-ethoxyethoxy)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-[3-(2-ethoxyethoxy)benzoyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.41734466
• LogD (pH = 7.4): 1.2271014
• Log P: 2.7199354
• 摩尔折射率: 104.3292 cm^3
• 极化性: 40.377537 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.97
• LOG S: -4.36
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8