1-[(1S,5R)-6-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 558280
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)C)C[C@@H](C2)CC3)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C20H24N2O3/c1-12-4-7-18-17(8-12)13(2)19(25-18)20(24)22-10-15-5-6-16(22)11-21(9-15)14(3)23/h4,7-8,15-16H,5-6,9-11H2,1-3H3/t15-,16+/m0/s1
• InChIKey: WSFCVDNZFFZWBS-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(3,5-dimethyl-1-benzofuran-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0213056
• LogD (pH = 7.4): 2.0213056
• Log P: 2.0213056
• 摩尔折射率: 95.8735 cm^3
• 极化性: 37.396698 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.0
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 1