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

• ChemBase编号: 707597
• 分子式: C19H22N2O3
• 平均质量: 326.38958
• 单一同位素质量: 326.16304257
• SMILES: c1(C(=O)N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C19H22N2O3/c1-11-4-7-15-12(2)18(24-16(15)8-11)19(23)21-13-5-6-14(21)10-20(3)17(22)9-13/h4,7-8,13-14H,5-6,9-10H2,1-3H3/t13-,14+/m1/s1
• InChIKey: ZWSZXKYXLSTANZ-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0864177
• LogD (pH = 7.4): 2.0864177
• Log P: 2.0864177
• 摩尔折射率: 91.0428 cm^3
• 极化性: 35.55527 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: 1.15
• LOG S: -2.56
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 1