ethyl 4-{6-[4-(1H-indol-3-yl)butan-2-yl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 715132
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: C1(C2(C1)CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C27H38N4O3/c1-3-34-26(33)31-16-14-30(15-17-31)25(32)23-18-27(23)10-12-29(13-11-27)20(2)8-9-21-19-28-24-7-5-4-6-22(21)24/h4-7,19-20,23,28H,3,8-18H2,1-2H3
• InChIKey: PPZGSQSOZAFRRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[4-(1H-indol-3-yl)butan-2-yl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[4-(1H-indol-3-yl)butan-2-yl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({6-[3-(1H-indol-3-yl)-1-methylpropyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 17.304565
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.37601936
• LogD (pH = 7.4): 0.75141996
• Log P: 3.050183
• 摩尔折射率: 133.3745 cm^3
• 极化性: 52.89292 Å^3
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.42
• LOG S: -5.27
• 极化表面积: 68.88 Å^2
• 可自由旋转的化学键: 5