ethyl 4-[3-(carbamoylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate

• ChemBase编号: 565771
• 分子式: C25H35N5O5
• 平均质量: 485.5759
• 单一同位素质量: 485.26381925
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1CCN(C(=O)OCC)CC1)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCC2(CC1)C(=O)N(C(=O)N2CCc1ccccc1)CC(=O)N
• InChI: InChI=1S/C25H35N5O5/c1-2-35-24(34)28-13-9-20(10-14-28)27-16-11-25(12-17-27)22(32)29(18-21(26)31)23(33)30(25)15-8-19-6-4-3-5-7-19/h3-7,20H,2,8-18H2,1H3,(H2,26,31)
• InChIKey: ASOSRJYNAIJJFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(carbamoylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(carbamoylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-8-yl]piperidine-1-carboxylate
• 别名: ethyl 4-[3-(2-amino-2-oxoethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-8-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.683195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0688555
• LogD (pH = 7.4): -1.5098889
• Log P: 0.16605951
• 摩尔折射率: 129.6993 cm^3
• 极化性: 50.243446 Å^3
• 极化表面积: 116.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -3.89
• 极化表面积: 116.49 Å^2
• 可自由旋转的化学键: 6