1-[(1S,5R)-6-[4-(propan-2-yl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 434301
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1ccc(cc1)C(C)C
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C18H26N2O3S/c1-13(2)16-5-8-18(9-6-16)24(22,23)20-11-15-4-7-17(20)12-19(10-15)14(3)21/h5-6,8-9,13,15,17H,4,7,10-12H2,1-3H3/t15-,17+/m0/s1
• InChIKey: MLWMLPNVNWXEBV-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[4-(propan-2-yl)benzenesulfonyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-(4-isopropylbenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: (1S*,5R*)-3-acetyl-6-[(4-isopropylphenyl)sulfonyl]-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): 1.9157377
• LogD (pH = 7.4): 1.915738
• Log P: 1.915738
• 摩尔折射率: 94.3428 cm^3
• 极化性: 37.382465 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.32
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 2