methyl 2-[8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate

• ChemBase编号: 361230
• 分子式: C22H29N3O6
• 平均质量: 431.48216
• 单一同位素质量: 431.20563566
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(OCC2)cc1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc2c(c1)CCO2)CC(=O)OC
• InChI: InChI=1S/C22H29N3O6/c1-29-12-10-25-21(28)24(15-19(26)30-2)20(27)22(25)6-8-23(9-7-22)14-16-3-4-18-17(13-16)5-11-31-18/h3-4,13H,5-12,14-15H2,1-2H3
• InChIKey: VFGSBCPTWKODEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4625707
• LogD (pH = 7.4): -0.7163832
• Log P: 0.43567714
• 摩尔折射率: 112.613 cm^3
• 极化性: 43.6828 Å^3
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.6
• LOG S: -1.93
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 6