(1S,5R)-3-[2-(2-ethylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 643151
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CCOc1c(CC)cccc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CCOc1ccccc1CC
• InChI: InChI=1S/C20H30N2O3/c1-3-16-6-4-5-7-19(16)25-13-10-21-14-17-8-9-18(15-21)22(20(17)23)11-12-24-2/h4-7,17-18H,3,8-15H2,1-2H3/t17-,18+/m0/s1
• InChIKey: KCKJRACKRPVLDO-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(2-ethylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(2-ethylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[2-(2-ethylphenoxy)ethyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55571103
• LogD (pH = 7.4): 1.1345344
• Log P: 2.5029035
• 摩尔折射率: 98.7707 cm^3
• 极化性: 38.67913 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: 2.85
• LOG S: -4.16
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8