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

• ChemBase编号: 417545
• 分子式: C21H29N3O5
• 平均质量: 403.47206
• 单一同位素质量: 403.21072104
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCc1ccccc1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CCc1ccccc1)CC(=O)OC
• InChI: InChI=1S/C21H29N3O5/c1-28-15-14-24-20(27)23(16-18(25)29-2)19(26)21(24)9-12-22(13-10-21)11-8-17-6-4-3-5-7-17/h3-7H,8-16H2,1-2H3
• InChIKey: QFAFGPWKWMIKDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.4114156
• LogD (pH = 7.4): -0.8740566
• Log P: 0.8421211
• 摩尔折射率: 107.5952 cm^3
• 极化性: 41.862312 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.4
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7