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

• ChemBase编号: 622128
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C)CCc1ccccc1
• InChI: InChI=1S/C19H25N3O4/c1-20-12-9-19(10-13-20)17(24)21(14-16(23)26-2)18(25)22(19)11-8-15-6-4-3-5-7-15/h3-7H,8-14H2,1-2H3
• InChIKey: ORYVNNCYIUGWBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-methyl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-methyl-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-methyl-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): -2.106339
• LogD (pH = 7.4): -0.38916317
• Log P: 0.8890966
• 摩尔折射率: 96.5517 cm^3
• 极化性: 37.54771 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: 1.41
• LOG S: -2.15
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5