(1S,5R)-3-[6-(methoxymethyl)pyridine-2-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 536949
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)c2nc(COC)ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)CC=C(C)C
• Canonical SMILES: COCc1cccc(n1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC=C(C)C
• InChI: InChI=1S/C20H27N3O3/c1-14(2)9-10-23-17-8-7-15(19(23)24)11-22(12-17)20(25)18-6-4-5-16(21-18)13-26-3/h4-6,9,15,17H,7-8,10-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: WZJGLDLVLCFKOZ-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[6-(methoxymethyl)pyridine-2-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[6-(methoxymethyl)pyridine-2-carbonyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-{[6-(methoxymethyl)-2-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

• 极化性: 38.258793 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5155796
• LogD (pH = 7.4): 1.5155805
• Log P: 1.5155807
• 摩尔折射率: 100.1087 cm^3

Provided by Chembridge

• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.62