2-[(1S,5R)-6-[(5-acetylthiophen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 697204
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: N1([C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2)Cc1cc(sc1)C(=O)C
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H27N3O2S/c1-13(22)17-6-15(12-24-17)9-21-8-14-4-5-16(21)10-20(7-14)11-18(23)19(2)3/h6,12,14,16H,4-5,7-11H2,1-3H3/t14-,16+/m0/s1
• InChIKey: PVANCLIHOHDBTP-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-[(5-acetylthiophen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-6-[(5-acetylthiophen-3-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-6-[(5-acetyl-3-thienyl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 14.913751
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1919656
• LogD (pH = 7.4): 0.49494228
• Log P: 0.92077005
• 摩尔折射率: 97.4651 cm^3
• 极化性: 37.638386 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.15
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5