(1S,5R)-3-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 532483
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCn3c(=O)cccc3C)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCn1c(C)cccc1=O)C
• InChI: InChI=1S/C21H29N3O3/c1-15(2)9-11-24-18-8-7-17(21(24)27)13-22(14-18)19(25)10-12-23-16(3)5-4-6-20(23)26/h4-6,9,17-18H,7-8,10-14H2,1-3H3/t17-,18+/m0/s1
• InChIKey: ZLQUYBPQMNYJQK-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[3-(2-methyl-6-oxopyridin-1-yl)propanoyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9169316
• LogD (pH = 7.4): 0.91693205
• Log P: 0.9169321
• 摩尔折射率: 107.8236 cm^3
• 极化性: 40.130047 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 1.87
• LOG S: -3.5
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 5