(1S,5R)-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 446620
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-21-9-8-15(11-18(21)24)19(25)22-12-16-5-6-17(13-22)23(20(16)26)10-7-14(2)3/h7-9,11,16-17H,4-6,10,12-13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: XGBZRNKMDDSMAI-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-(1-ethyl-2-oxopyridine-4-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethyl-2-oxo-1,2-dihydro-4-pyridinyl)carbonyl]-6-(3-methyl-2-buten-1-yl)-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): 0.7917235
• LogD (pH = 7.4): 0.7917251
• Log P: 0.79172516
• 摩尔折射率: 101.9683 cm^3
• 极化性: 38.29184 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -2.71
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4