(1S,5R)-6-methyl-3-(naphthalene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 497733
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)C)c1cc2c(cc1)cccc2
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C18H20N2O3S/c1-19-16-8-6-15(18(19)21)11-20(12-16)24(22,23)17-9-7-13-4-2-3-5-14(13)10-17/h2-5,7,9-10,15-16H,6,8,11-12H2,1H3/t15-,16+/m0/s1
• InChIKey: INUFSLUVZIBTHH-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-(naphthalene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-(naphthalene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-(2-naphthylsulfonyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7737751
• LogD (pH = 7.4): 1.7737752
• Log P: 1.7737752
• 摩尔折射率: 92.0042 cm^3
• 极化性: 37.58479 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.89
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1