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

• ChemBase编号: 790340
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H29N3O4/c1-16(2)22-13-10-21(11-14-22)19(26)23(15-18(25)28-3)20(27)24(21)12-9-17-7-5-4-6-8-17/h4-8,16H,9-15H2,1-3H3
• InChIKey: NCGOGFZOTHVIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[2,4-dioxo-1-(2-phenylethyl)-8-(propan-2-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-isopropyl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-isopropyl-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): -1.6006298
• LogD (pH = 7.4): -0.075258896
• Log P: 1.6624796
• 摩尔折射率: 105.7191 cm^3
• 极化性: 41.220158 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.79
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5