(1S,5R)-3-[6-(4-fluorophenyl)pyridazin-3-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 784112
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: C1(=O)N([C@H]2CN(c3nnc(c4ccc(cc4)F)cc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ccc(nn1)c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4O2/c1-27-11-10-25-17-7-4-15(20(25)26)12-24(13-17)19-9-8-18(22-23-19)14-2-5-16(21)6-3-14/h2-3,5-6,8-9,15,17H,4,7,10-13H2,1H3/t15-,17+/m0/s1
• InChIKey: PVNRTIIVKUTZLV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[6-(4-fluorophenyl)pyridazin-3-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[6-(4-fluorophenyl)pyridazin-3-yl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[6-(4-fluorophenyl)-3-pyridazinyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3590078
• LogD (pH = 7.4): 2.3647037
• Log P: 2.3647766
• 摩尔折射率: 102.0753 cm^3
• 极化性: 39.14704 Å^3
• 极化表面积: 58.56 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: 1.16
• LOG S: -2.89
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5