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

• ChemBase编号: 612204
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2[C@H]3CN(CC(=O)N(C)C)C[C@@H](C2)CC3)oc2c(c1)cccc2C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc2c(o1)c(C)ccc2
• InChI: InChI=1S/C21H27N3O3/c1-14-5-4-6-16-9-18(27-20(14)16)21(26)24-11-15-7-8-17(24)12-23(10-15)13-19(25)22(2)3/h4-6,9,15,17H,7-8,10-13H2,1-3H3/t15-,17+/m0/s1
• InChIKey: UKZUNWLYKALPJX-DOTOQJQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.041910592
• LogD (pH = 7.4): 1.2935282
• Log P: 1.3993827
• 摩尔折射率: 104.2613 cm^3
• 极化性: 40.844593 Å^3
• 极化表面积: 57.0 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: 1.03
• LOG S: -2.77
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 3