(1S,4R)-1-({[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

• ChemBase编号: 861650
• 分子式: C17H30N2O4S
• 平均质量: 358.4961
• 单一同位素质量: 358.19262845
• SMILES: S(=O)(=O)(N1C[C@@H](C[C@H]1CO)N(C)C)C[C@@]12C([C@@H](CC1=O)CC2)(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1S(=O)(=O)C[C@]12CC[C@@H](C2(C)C)CC1=O)N(C)C
• InChI: InChI=1S/C17H30N2O4S/c1-16(2)12-5-6-17(16,15(21)7-12)11-24(22,23)19-9-13(18(3)4)8-14(19)10-20/h12-14,20H,5-11H2,1-4H3/t12-,13-,14+,17-/m1/s1
• InChIKey: MDPJLKCDYJZIBW-VWPFQQQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R)-1-({[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• IUPAC传统名: (1S,4R)-1-{[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl]methyl}-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• 别名: (1S,4R)-1-({[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonyl}methyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-one

理论计算性质

JChem

• Acid pKa: 15.06132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2318565
• LogD (pH = 7.4): 0.069787
• Log P: 0.19159478
• 摩尔折射率: 92.5377 cm^3
• 极化性: 37.426517 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.19
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4