(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(5-methylfuran-2-yl)pyrrolidin-3-amine

• ChemBase编号: 818166
• 分子式: C14H19N3O4S
• 平均质量: 325.38336
• 单一同位素质量: 325.1096271
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1c(C)noc1C
• InChI: InChI=1S/C14H19N3O4S/c1-8-4-5-13(20-8)11-6-17(7-12(11)15)22(18,19)14-9(2)16-21-10(14)3/h4-5,11-12H,6-7,15H2,1-3H3/t11-,12-/m0/s1
• InChIKey: WRWJZRDWZDQEDF-RYUDHWBXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9629312
• LogD (pH = 7.4): -1.4770976
• Log P: -0.14856915
• 摩尔折射率: 81.5541 cm^3
• 极化性: 31.618618 Å^3
• 极化表面积: 102.57 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: 6
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.46
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 2