ethyl 4-[6-(pyridin-4-ylmethyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 716653
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: C1(C2(C1)CCN(Cc1ccncc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C21H30N4O3/c1-2-28-20(27)25-13-11-24(12-14-25)19(26)18-15-21(18)5-9-23(10-6-21)16-17-3-7-22-8-4-17/h3-4,7-8,18H,2,5-6,9-16H2,1H3
• InChIKey: PUESPZNIYZHWIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(pyridin-4-ylmethyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(pyridin-4-ylmethyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[6-(4-pyridinylmethyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1997457
• LogD (pH = 7.4): -0.43171224
• Log P: 0.58394367
• 摩尔折射率: 106.3563 cm^3
• 极化性: 41.3558 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 1.11
• LOG S: -1.94
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 3