ethyl 4-{6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate

• ChemBase编号: 739698
• 分子式: C26H35N5O3
• 平均质量: 465.5878
• 单一同位素质量: 465.27399001
• SMILES: C12(C(C1)C(=O)NC1CCN(C(=O)OCC)CC1)CCN(Cc1c(n[nH]c1)c1ccccc1)CC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC(=O)C1CC21CCN(CC2)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C26H35N5O3/c1-2-34-25(33)31-12-8-21(9-13-31)28-24(32)22-16-26(22)10-14-30(15-11-26)18-20-17-27-29-23(20)19-6-4-3-5-7-19/h3-7,17,21-22H,2,8-16,18H2,1H3,(H,27,29)(H,28,32)
• InChIKey: LUBWDYXAJBBMIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]octane-1-amido}piperidine-1-carboxylate
• 别名: ethyl 4-[({6-[(3-phenyl-1H-pyrazol-4-yl)methyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)amino]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.441137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97543466
• LogD (pH = 7.4): 0.7090116
• Log P: 2.0948863
• 摩尔折射率: 131.4691 cm^3
• 极化性: 51.83559 Å^3
• 极化表面积: 90.56 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: 5
• 质子供体: 2
• Log P: 1.81
• LOG S: -5.0
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5