N,N-dimethyl-2-[(1S,5R)-3-(2-methyl-1-benzofuran-7-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide

• ChemBase编号: 538793
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c4oc(cc4ccc3)C)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Cc1oc2c(c1)cccc2C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C21H25N3O4/c1-13-9-14-5-4-6-17(19(14)28-13)21(27)23-10-15-7-8-16(11-23)24(20(15)26)12-18(25)22(2)3/h4-6,9,15-16H,7-8,10-12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: LMMYWRZUTWQXMI-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-3-(2-methyl-1-benzofuran-7-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-3-(2-methyl-1-benzofuran-7-carbonyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-3-[(2-methyl-1-benzofuran-7-yl)carbonyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}acetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.50598544
• LogD (pH = 7.4): 0.50598556
• Log P: 0.50598556
• 摩尔折射率: 104.1655 cm^3
• 极化性: 40.53686 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.41
• LOG S: -2.35
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 3