methyl 4-(5-{[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase编号: 482763
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: n1c(noc1CN1C[C@@H]([C@H](C1)O)N1CCCC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C19H24N4O4/c1-26-19(25)14-6-4-13(5-7-14)18-20-17(27-21-18)12-22-10-15(16(24)11-22)23-8-2-3-9-23/h4-7,15-16,24H,2-3,8-12H2,1H3/t15-,16-/m0/s1
• InChIKey: TZVACKKISWJQBU-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.184762
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1626034
• LogD (pH = 7.4): 0.58306974
• Log P: 1.9347032
• 摩尔折射率: 111.204 cm^3
• 极化性: 38.94752 Å^3
• 极化表面积: 91.93 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: 8
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.92
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6