1-[(1S,5R)-6-[5-(methoxymethyl)thiophene-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 495841
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: N1(C(=O)c2sc(cc2)COC)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: COCc1ccc(s1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C16H22N2O3S/c1-11(19)17-7-12-3-4-13(9-17)18(8-12)16(20)15-6-5-14(22-15)10-21-2/h5-6,12-13H,3-4,7-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: GYHPFMSDBOINSI-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[5-(methoxymethyl)thiophene-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[5-(methoxymethyl)thiophene-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-{[5-(methoxymethyl)-2-thienyl]carbonyl}-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8364357
• LogD (pH = 7.4): 0.83643585
• Log P: 0.83643585
• 摩尔折射率: 85.3136 cm^3
• 极化性: 32.589226 Å^3
• 极化表面积: 49.85 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: 0.6
• LOG S: -2.06
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3