(1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 745207
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: N1(c2c(C(=O)N3CCCC3)cccn2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-27-12-11-24-16-7-6-15(19(24)25)13-23(14-16)18-17(5-4-8-21-18)20(26)22-9-2-3-10-22/h4-5,8,15-16H,2-3,6-7,9-14H2,1H3/t15-,16+/m0/s1
• InChIKey: NKIDSLRVFJITHY-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[3-(1-pyrrolidinylcarbonyl)-2-pyridinyl]-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): 0.7357258
• LogD (pH = 7.4): 0.8705138
• Log P: 0.8725589
• 摩尔折射率: 103.6442 cm^3
• 极化性: 38.934704 Å^3
• 极化表面积: 65.98 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: -0.77
• LOG S: -2.57
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5