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

• ChemBase编号: 836740
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H28N4O/c1-22(2)20(25)14-23-10-16-3-5-18(13-23)24(12-16)11-15-4-6-19-17(9-15)7-8-21-19/h4,6-9,16,18,21H,3,5,10-14H2,1-2H3/t16-,18+/m0/s1
• InChIKey: CDPSFXSJSKTZSQ-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.40847
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7264667
• LogD (pH = 7.4): -0.063677296
• Log P: 1.5490031
• 摩尔折射率: 101.2589 cm^3
• 极化性: 40.46406 Å^3
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.84
• 极化表面积: 42.58 Å^2
• 可自由旋转的化学键: 4