(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 328853
• 分子式: C12H21N3O3S
• 平均质量: 287.37844
• 单一同位素质量: 287.13036255
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@@H]([C@H](C1)CCC)N
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C12H21N3O3S/c1-4-5-10-6-15(7-11(10)13)19(16,17)12-8(2)14-18-9(12)3/h10-11H,4-7,13H2,1-3H3/t10-,11-/m0/s1
• InChIKey: BYFPKYCTIZDAIJ-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(3,5-dimethylisoxazol-4-yl)sulfonyl]-4-propylpyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7347715
• LogD (pH = 7.4): -1.7143754
• Log P: 0.24178456
• 摩尔折射率: 73.3273 cm^3
• 极化性: 28.877602 Å^3
• 极化表面积: 89.43 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.25
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 3