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

• ChemBase编号: 362562
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CCn2c(=O)cccc2C)C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C19H29N3O3/c1-15-4-3-5-19(24)22(15)9-8-18(23)21-13-16-6-7-17(14-21)20(12-16)10-11-25-2/h3-5,16-17H,6-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ICBLGRNWTKDFPQ-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6505146
• LogD (pH = 7.4): -0.88920116
• Log P: 0.16824646
• 摩尔折射率: 100.0757 cm^3
• 极化性: 37.69831 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6