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

• ChemBase编号: 693805
• 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(ccc1)c1cnccc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1cccn1c1cccnc1
• InChI: InChI=1S/C25H33N5O3/c1-2-33-24(32)29-15-13-28(14-16-29)23(31)22-17-25(22)7-11-27(12-8-25)19-21-6-4-10-30(21)20-5-3-9-26-18-20/h3-6,9-10,18,22H,2,7-8,11-17,19H2,1H3
• InChIKey: TWORHTGMYXGNLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(6-{[1-(pyridin-3-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-3-yl)pyrrol-2-yl]methyl}-6-azaspiro[2.5]octane-1-carbonyl)piperazine-1-carboxylate
• 别名: ethyl 4-[(6-{[1-(3-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): -1.4637498
• LogD (pH = 7.4): 0.40717518
• Log P: 1.4654634
• 摩尔折射率: 135.9862 cm^3
• 极化性: 49.327053 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: -3.0
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4