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

• ChemBase编号: 578871
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1c(noc1CN1C[C@@H]([C@H](C1)O)N(C)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN1C[C@@H]([C@H](C1)O)N(C)C
• InChI: InChI=1S/C17H22N4O4/c1-20(2)13-8-21(9-14(13)22)10-15-18-16(19-25-15)11-4-6-12(7-5-11)17(23)24-3/h4-7,13-14,22H,8-10H2,1-3H3/t13-,14-/m0/s1
• InChIKey: VDDLNDRNLGJMHU-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.185793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6632888
• LogD (pH = 7.4): 0.025640415
• Log P: 1.5596297
• 摩尔折射率: 103.663 cm^3
• 极化性: 35.996292 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: 1.95
• LOG S: -2.38
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6