methyl 2-{1,8-dibenzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 550266
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)Cc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O4/c1-31-21(28)18-26-22(29)24(27(23(26)30)17-20-10-6-3-7-11-20)12-14-25(15-13-24)16-19-8-4-2-5-9-19/h2-11H,12-18H2,1H3
• InChIKey: OWGFWOJGDTWOMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1,8-dibenzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{1,8-dibenzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl (1,8-dibenzyl-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): -0.7671212
• LogD (pH = 7.4): 0.9055837
• Log P: 2.3249085
• 摩尔折射率: 116.4093 cm^3
• 极化性: 45.272804 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: 2.98
• LOG S: -3.35
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6