N-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]butane-1-sulfonamide

• ChemBase编号: 324510
• 分子式: C17H31N3O3S
• 平均质量: 357.51134
• 单一同位素质量: 357.20861287
• SMILES: c1(c(onc1C)C)CN1C[C@@H]([C@H](C1)C(C)C)NS(=O)(=O)CCCC
• Canonical SMILES: CCCCS(=O)(=O)N[C@H]1CN(C[C@@H]1C(C)C)Cc1c(C)noc1C
• InChI: InChI=1S/C17H31N3O3S/c1-6-7-8-24(21,22)19-17-11-20(9-15(17)12(2)3)10-16-13(4)18-23-14(16)5/h12,15,17,19H,6-11H2,1-5H3/t15-,17+/m1/s1
• InChIKey: CKSLSDDAXDUGTC-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-(propan-2-yl)pyrrolidin-3-yl]butane-1-sulfonamide
• IUPAC传统名: N-[(3R,4S)-1-[(dimethyl-1,2-oxazol-4-yl)methyl]-4-isopropylpyrrolidin-3-yl]butane-1-sulfonamide
• 别名: N-{(3R*,4S*)-1-[(3,5-dimethyl-4-isoxazolyl)methyl]-4-isopropyl-3-pyrrolidinyl}-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.265054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48626366
• LogD (pH = 7.4): 1.234559
• Log P: 1.7622225
• 摩尔折射率: 96.9085 cm^3
• 极化性: 38.062782 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.92
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 7