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

• ChemBase编号: 785544
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C21H29N3O3/c1-5-23-15(4)6-9-18(21(23)27)20(26)22-12-16-7-8-17(13-22)24(19(16)25)11-10-14(2)3/h6,9-10,16-17H,5,7-8,11-13H2,1-4H3/t16-,17+/m0/s1
• InChIKey: BCCXDIOFVGMUOB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-(1-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-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-6-methyl-2-oxopyridine-3-carbonyl)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(1-ethyl-6-methyl-2-oxo-1,2-dihydro-3-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): 1.145986
• LogD (pH = 7.4): 1.145987
• Log P: 1.145987
• 摩尔折射率: 107.8625 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.32
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 4