ethyl 4-{3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate

• ChemBase编号: 715863
• 分子式: C24H34N4O5
• 平均质量: 458.55056
• 单一同位素质量: 458.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)C)Cc1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)N(C)C(=O)N(C2=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H34N4O5/c1-4-33-23(31)27-13-9-19(10-14-27)26-15-11-24(12-16-26)21(29)28(22(30)25(24)2)17-18-5-7-20(32-3)8-6-18/h5-8,19H,4,9-17H2,1-3H3
• InChIKey: AFCZYFOISPXHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}piperidine-1-carboxylate
• 别名: ethyl 4-[3-(4-methoxybenzyl)-1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2046597
• LogD (pH = 7.4): -0.6670684
• Log P: 1.0486864
• 摩尔折射率: 123.5007 cm^3
• 极化性: 47.852627 Å^3
• 极化表面积: 82.63 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: 1.47
• LOG S: -4.21
• 极化表面积: 82.63 Å^2
• 可自由旋转的化学键: 3