1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(4-methoxyphenyl)butan-1-one

• ChemBase编号: 509292
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCCc2ccc(cc2)OC)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCCc1ccc(cc1)OC
• InChI: InChI=1S/C21H32N2O3/c1-25-13-12-22-14-18-6-9-19(22)16-23(15-18)21(24)5-3-4-17-7-10-20(26-2)11-8-17/h7-8,10-11,18-19H,3-6,9,12-16H2,1-2H3/t18-,19-/m1/s1
• InChIKey: OUVJIYKPPUQEGU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(4-methoxyphenyl)butan-1-one
• IUPAC传统名: 1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-4-(4-methoxyphenyl)butan-1-one
• 别名: (1R*,5R*)-6-(2-methoxyethyl)-3-[4-(4-methoxyphenyl)butanoyl]-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): -0.4656615
• LogD (pH = 7.4): 1.295652
• Log P: 2.3530998
• 摩尔折射率: 103.5614 cm^3
• 极化性: 40.59531 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: 2.71
• LOG S: -4.14
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 8