(1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(pyridin-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 439922
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CCc3ccncc3)C[C@H]1CC2)CC=C(C)C
• Canonical SMILES: CC(=CCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCc1ccncc1)C
• InChI: InChI=1S/C20H27N3O2/c1-15(2)9-12-23-18-5-4-17(20(23)25)13-22(14-18)19(24)6-3-16-7-10-21-11-8-16/h7-11,17-18H,3-6,12-14H2,1-2H3/t17-,18+/m0/s1
• InChIKey: NPNJMFDDIGIQDU-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(pyridin-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(3-methylbut-2-en-1-yl)-3-[3-(pyridin-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(4-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): 1.4806496
• LogD (pH = 7.4): 1.5954747
• Log P: 1.5972157
• 摩尔折射率: 98.0882 cm^3
• 极化性: 37.768677 Å^3
• 极化表面积: 53.51 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: 2.11
• LOG S: -2.19
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5