ethyl 4-(6-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate

• ChemBase编号: 499807
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: C1(C2(C1)CCN(Cc1n(c3ncccc3)ccc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1cccn1c1ccccn1
• InChI: InChI=1S/C25H33N5O3/c1-2-33-24(32)29-16-14-28(15-17-29)23(31)21-18-25(21)8-12-27(13-9-25)19-20-6-5-11-30(20)22-7-3-4-10-26-22/h3-7,10-11,21H,2,8-9,12-19H2,1H3
• InChIKey: XSDFZWWBGMILHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(6-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(6-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-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): -0.7392979
• LogD (pH = 7.4): 1.0279673
• Log P: 2.059921
• 摩尔折射率: 136.2997 cm^3
• 极化性: 48.660587 Å^3
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.59
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4