methyl 2-[8-(cyclohexylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 350878
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CCCCC1)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)CC1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C25H35N3O4/c1-32-22(29)19-27-23(30)25(28(24(27)31)15-12-20-8-4-2-5-9-20)13-16-26(17-14-25)18-21-10-6-3-7-11-21/h2,4-5,8-9,21H,3,6-7,10-19H2,1H3
• InChIKey: MMZDNZHVQLICMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(cyclohexylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(cyclohexylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(cyclohexylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.45073372
• LogD (pH = 7.4): 0.5067316
• Log P: 3.0033798
• 摩尔折射率: 122.2967 cm^3
• 极化性: 47.848923 Å^3
• 极化表面积: 70.16 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: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -4.32
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7