(3S,4S)-1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase编号: 721507
• 分子式: C19H27NO5
• 平均质量: 349.42138
• 单一同位素质量: 349.18892297
• SMILES: N1(C(=O)c2cc(c(cc2)OCC=C)OCC)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C19H27NO5/c1-5-9-24-16-8-7-14(10-17(16)23-6-2)19(22)20-11-15(21)18(12-20)25-13(3)4/h5,7-8,10,13,15,18,21H,1,6,9,11-12H2,2-4H3/t15-,18-/m0/s1
• InChIKey: VZHQFGUHQSRYTR-YJBOKZPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-isopropoxypyrrolidin-3-ol
• 别名: (3S*,4S*)-1-[4-(allyloxy)-3-ethoxybenzoyl]-4-isopropoxypyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.770329
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.028268
• LogD (pH = 7.4): 2.0282679
• Log P: 2.028268
• 摩尔折射率: 95.6421 cm^3
• 极化性: 36.97425 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.03
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 8