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

• ChemBase编号: 586344
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1cc2c(cc1)cccc2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C19H22N2O3S/c1-14(22)20-11-15-6-8-18(13-20)21(12-15)25(23,24)19-9-7-16-4-2-3-5-17(16)10-19/h2-5,7,9-10,15,18H,6,8,11-13H2,1H3/t15-,18+/m0/s1
• InChIKey: WHPLVGBKXVXCMY-MAUKXSAKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-(naphthalene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(naphthalene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-(2-naphthylsulfonyl)-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): 1.6602054
• LogD (pH = 7.4): 1.6602055
• Log P: 1.6602055
• 摩尔折射率: 96.6022 cm^3
• 极化性: 39.426605 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: 2.89
• LOG S: -4.28
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 1