(3R,4S)-1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-4-propylpyrrolidin-3-amine

• ChemBase编号: 793404
• 分子式: C18H25N3O3S
• 平均质量: 363.4744
• 单一同位素质量: 363.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](C1)CCC)N)c1cc(c2oc(nc2)C)ccc1C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)S(=O)(=O)c1cc(ccc1C)c1cnc(o1)C
• InChI: InChI=1S/C18H25N3O3S/c1-4-5-15-10-21(11-16(15)19)25(22,23)18-8-14(7-6-12(18)2)17-9-20-13(3)24-17/h6-9,15-16H,4-5,10-11,19H2,1-3H3/t15-,16-/m0/s1
• InChIKey: UOMBCOXVFWNMJF-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-4-propylpyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)benzenesulfonyl]-4-propylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-{[2-methyl-5-(2-methyl-1,3-oxazol-5-yl)phenyl]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): -1.2846811
• LogD (pH = 7.4): -0.26424927
• Log P: 1.6919117
• 摩尔折射率: 97.3491 cm^3
• 极化性: 39.7486 Å^3
• 极化表面积: 89.43 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: 2.66
• LOG S: -3.11
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 4