(1S,6R)-9-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 777978
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(c([nH]c1C)C(=O)C)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C17H23N3O3/c1-9-15(10(2)18-16(9)11(3)21)17(23)20-12-5-6-13(20)8-19(4)14(22)7-12/h12-13,18H,5-8H2,1-4H3/t12-,13+/m1/s1
• InChIKey: WWGONSMSMCSXGU-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-(5-acetyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[(5-acetyl-2,4-dimethyl-1H-pyrrol-3-yl)carbonyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 12.453738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25096574
• LogD (pH = 7.4): 0.25096256
• Log P: 0.25096592
• 摩尔折射率: 87.4718 cm^3
• 极化性: 32.667313 Å^3
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.0
• LOG S: -2.83
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2