N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 336924
• 分子式: C15H25N3O5S
• 平均质量: 359.4411
• 单一同位素质量: 359.15149192
• SMILES: c1(c(c(on1)C)COC)C(=O)N[C@@H]1[C@H](CN(S(=O)(=O)C)C1)C(C)C
• Canonical SMILES: COCc1c(C)onc1C(=O)N[C@H]1CN(C[C@@H]1C(C)C)S(=O)(=O)C
• InChI: InChI=1S/C15H25N3O5S/c1-9(2)11-6-18(24(5,20)21)7-13(11)16-15(19)14-12(8-22-4)10(3)23-17-14/h9,11,13H,6-8H2,1-5H3,(H,16,19)/t11-,13+/m1/s1
• InChIKey: HMUAZSZFGJHDFZ-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-methanesulfonyl-4-(propan-2-yl)pyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-isopropyl-1-methanesulfonylpyrrolidin-3-yl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(3R*,4S*)-4-isopropyl-1-(methylsulfonyl)-3-pyrrolidinyl]-4-(methoxymethyl)-5-methyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.399714
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22701325
• LogD (pH = 7.4): -0.22701703
• Log P: -0.22701319
• 摩尔折射率: 89.8438 cm^3
• 极化性: 34.760963 Å^3
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.0
• LOG S: -3.13
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5