methyl 2-[1-benzyl-8-(2,3-dihydro-1H-inden-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 315052
• 分子式: C26H29N3O4
• 平均质量: 447.52616
• 单一同位素质量: 447.21580642
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C1Cc3c(C1)cccc3)CC2)Cc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C1Cc2c(C1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H29N3O4/c1-33-23(30)18-28-24(31)26(29(25(28)32)17-19-7-3-2-4-8-19)11-13-27(14-12-26)22-15-20-9-5-6-10-21(20)16-22/h2-10,22H,11-18H2,1H3
• InChIKey: BGIMXJCPCHEQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-benzyl-8-(2,3-dihydro-1H-inden-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-benzyl-8-(2,3-dihydro-1H-inden-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [1-benzyl-8-(2,3-dihydro-1H-inden-2-yl)-2,4-dioxo-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): -0.63129973
• LogD (pH = 7.4): 0.758248
• Log P: 2.7132254
• 摩尔折射率: 124.1441 cm^3
• 极化性: 48.0742 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.38
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5