(3S,4S)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 552550
• 分子式: C20H26FN3O3
• 平均质量: 375.4371432
• 单一同位素质量: 375.19581993
• SMILES: c1(nc(c(o1)C)CN1C[C@@H]([C@H](C1)O)N1CCCC1)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1oc(c(n1)CN1C[C@@H]([C@H](C1)O)N1CCCC1)C
• InChI: InChI=1S/C20H26FN3O3/c1-13-17(10-23-11-18(19(25)12-23)24-7-3-4-8-24)22-20(27-13)15-6-5-14(26-2)9-16(15)21/h5-6,9,18-19,25H,3-4,7-8,10-12H2,1-2H3/t18-,19-/m0/s1
• InChIKey: OJGVCYXCYSDVMC-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-{[2-(2-fluoro-4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• 极化性: 39.329685 Å^3
• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.1849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3642665
• LogD (pH = 7.4): 0.2625689
• Log P: 1.8297173
• 摩尔折射率: 110.9426 cm^3

Provided by Chembridge

• 极化表面积: 61.97 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.12