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

• ChemBase编号: 492629
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: C1(C2(C1)CCN(Cc1cn(c3c1cccc3)C)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C25H34N4O3/c1-3-32-24(31)29-14-12-28(13-15-29)23(30)21-16-25(21)8-10-27(11-9-25)18-19-17-26(2)22-7-5-4-6-20(19)22/h4-7,17,21H,3,8-16,18H2,1-2H3
• InChIKey: NBKRDNFJSXFZRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.19241
• LogD (pH = 7.4): 0.2522734
• Log P: 2.1240542
• 摩尔折射率: 124.4964 cm^3
• 极化性: 49.201534 Å^3
• 极化表面积: 58.02 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: 3.06
• LOG S: -4.3
• 极化表面积: 58.02 Å^2
• 可自由旋转的化学键: 3