methyl (2S,4R)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate

• ChemBase编号: 851214
• 分子式: C18H23ClN2O5
• 平均质量: 382.83862
• 单一同位素质量: 382.12954953
• SMILES: N1(C(=O)C2(Oc3ccc(Cl)cc3)CCNCC2)[C@H](C(=O)OC)C[C@H](C1)O
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)O
• InChI: InChI=1S/C18H23ClN2O5/c1-25-16(23)15-10-13(22)11-21(15)17(24)18(6-8-20-9-7-18)26-14-4-2-12(19)3-5-14/h2-5,13,15,20,22H,6-11H2,1H3/t13-,15+/m1/s1
• InChIKey: ZWJGLJULWFNRGE-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4R)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4R)-1-[4-(4-chlorophenoxy)piperidine-4-carbonyl]-4-hydroxypyrrolidine-2-carboxylate
• 别名: methyl (2S,4R)-1-{[4-(4-chlorophenoxy)piperidin-4-yl]carbonyl}-4-hydroxypyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.794562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6833076
• LogD (pH = 7.4): -1.6725348
• Log P: 0.5038509
• 摩尔折射率: 94.6803 cm^3
• 极化性: 37.722332 Å^3
• 极化表面积: 88.1 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: 2
• Log P: 1.56
• LOG S: -3.33
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5