2-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 644349
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC)C
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C18H29N3O2/c1-13-8-19-17(14(2)18(13)22)12-20-9-15-4-5-16(11-20)21(10-15)6-7-23-3/h8,15-16H,4-7,9-12H2,1-3H3,(H,19,22)/t15-,16+/m0/s1
• InChIKey: NOFIQIXKHWUCSP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-{[(1S,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-{[(1S*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7803267
• LogD (pH = 7.4): -0.032162257
• Log P: 1.2989922
• 摩尔折射率: 94.3352 cm^3
• 极化性: 36.166275 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 0.93
• LOG S: -1.32
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 5