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

• ChemBase编号: 639247
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)CCc1ccccc1
• InChI: InChI=1S/C22H31N3O4/c1-4-17(2)23-14-11-22(12-15-23)20(27)24(16-19(26)29-3)21(28)25(22)13-10-18-8-6-5-7-9-18/h5-9,17H,4,10-16H2,1-3H3
• InChIKey: HTSMODGGUFFKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(butan-2-yl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[2,4-dioxo-1-(2-phenylethyl)-8-(sec-butyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-sec-butyl-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): -1.1848364
• LogD (pH = 7.4): 0.14390016
• Log P: 2.185002
• 摩尔折射率: 110.2431 cm^3
• 极化性: 43.057583 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: 2.95
• LOG S: -2.84
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6