ethyl 9-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 544172
• 分子式: C20H36N2O4
• 平均质量: 368.51084
• 单一同位素质量: 368.26750764
• SMILES: N1(C[C@@H]([C@H](C1)O)OC(C)C)C1CCC2(CCN(C(=O)OCC)CC2)CC1
• Canonical SMILES: CCOC(=O)N1CCC2(CC1)CCC(CC2)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C20H36N2O4/c1-4-25-19(24)21-11-9-20(10-12-21)7-5-16(6-8-20)22-13-17(23)18(14-22)26-15(2)3/h15-18,23H,4-14H2,1-3H3/t17-,18-/m0/s1
• InChIKey: VQXQXVFMCAIDDC-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 9-[(3S,4S)-3-hydroxy-4-(propan-2-yloxy)pyrrolidin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC传统名: ethyl 9-[(3S,4S)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate
• 别名: ethyl 9-[(3S*,4S*)-3-hydroxy-4-isopropoxypyrrolidin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.79086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3650593
• LogD (pH = 7.4): -0.042074453
• Log P: 2.006918
• 摩尔折射率: 101.0689 cm^3
• 极化性: 40.132877 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.55
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5