(3S,4S)-4-(propan-2-yloxy)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 444984
• 分子式: C13H21N3O4
• 平均质量: 283.32354
• 单一同位素质量: 283.15320617
• SMILES: c1(nnc(o1)CCC)C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C13H21N3O4/c1-4-5-11-14-15-12(20-11)13(18)16-6-9(17)10(7-16)19-8(2)3/h8-10,17H,4-7H2,1-3H3/t9-,10-/m0/s1
• InChIKey: XJPKULOVZGDNJN-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(propan-2-yloxy)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-isopropoxy-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-isopropoxy-1-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11729326
• LogD (pH = 7.4): -0.11729343
• Log P: -0.117293246
• 摩尔折射率: 72.8758 cm^3
• 极化性: 27.34215 Å^3
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.06
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 5