2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 779913
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(CC(=O)N(C)C)C[C@H](C1)CC2
• Canonical SMILES: CN(C(=O)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C20H29N3O/c1-21(2)20(24)14-23-12-15-7-8-18(23)13-22(11-15)19-9-16-5-3-4-6-17(16)10-19/h3-6,15,18-19H,7-14H2,1-2H3/t15-,18+/m0/s1
• InChIKey: WFRFWBOJBGQRSF-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6382127
• LogD (pH = 7.4): -0.42244634
• Log P: 1.838558
• 摩尔折射率: 97.9072 cm^3
• 极化性: 38.03851 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.48
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3