2-[(1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 439925
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C20H29N3O3/c1-21(2)20(24)14-22-10-16-3-5-17(13-22)23(12-16)11-15-4-6-18-19(9-15)26-8-7-25-18/h4,6,9,16-17H,3,5,7-8,10-14H2,1-2H3/t16-,17+/m0/s1
• InChIKey: PFEKCNXOTAXAAK-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9765006
• LogD (pH = 7.4): -0.19110608
• Log P: 0.96337366
• 摩尔折射率: 101.1298 cm^3
• 极化性: 39.536198 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 1.1
• LOG S: -2.76
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 4