N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

• ChemBase编号: 466907
• 分子式: C16H25N3O4S
• 平均质量: 355.4524
• 单一同位素质量: 355.1565773
• SMILES: c1(C(=O)N[C@@H]2[C@@H](C3CC3)CN(C2)CCS(=O)(=O)C)c(onc1C)C
• Canonical SMILES: O=C(c1c(C)noc1C)N[C@H]1CN(C[C@@H]1C1CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C16H25N3O4S/c1-10-15(11(2)23-18-10)16(20)17-14-9-19(6-7-24(3,21)22)8-13(14)12-4-5-12/h12-14H,4-9H2,1-3H3,(H,17,20)/t13-,14+/m1/s1
• InChIKey: KQNJDTZPYDLVGS-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[(3R,4S)-4-cyclopropyl-1-(2-methanesulfonylethyl)pyrrolidin-3-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• 别名: N-{(3R*,4S*)-4-cyclopropyl-1-[2-(methylsulfonyl)ethyl]-3-pyrrolidinyl}-3,5-dimethyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.438207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8480852
• LogD (pH = 7.4): -0.90827817
• Log P: -0.8632366
• 摩尔折射率: 91.6332 cm^3
• 极化性: 35.43017 Å^3
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.18
• LOG S: -2.95
• 极化表面积: 92.51 Å^2
• 可自由旋转的化学键: 6