(3S,4S)-4-(dimethylamino)-1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-ol

• ChemBase编号: 787296
• 分子式: C18H23N3O5
• 平均质量: 361.39232
• 单一同位素质量: 361.16377085
• SMILES: c1(C(=O)N2C[C@@H]([C@H](C2)O)N(C)C)nc(oc1)COc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C18H23N3O5/c1-20(2)15-8-21(9-16(15)22)18(23)14-10-26-17(19-14)11-25-13-6-4-12(24-3)5-7-13/h4-7,10,15-16,22H,8-9,11H2,1-3H3/t15-,16-/m0/s1
• InChIKey: IPGGMUDDVHKQCV-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(dimethylamino)-1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(dimethylamino)-1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(dimethylamino)-1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.166091
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3357162
• LogD (pH = 7.4): -0.56272686
• Log P: 0.3578287
• 摩尔折射率: 93.816 cm^3
• 极化性: 36.313564 Å^3
• 极化表面积: 88.27 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: 7
• 质子供体: 1
• Log P: -1.85
• LOG S: -1.56
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 6