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

• ChemBase编号: 736207
• 分子式: C22H28N4O5
• 平均质量: 428.48152
• 单一同位素质量: 428.20597002
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1[nH]c3c(c1)cccc3)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2c([nH]1)cccc2)CC(=O)OC
• InChI: InChI=1S/C22H28N4O5/c1-30-12-11-26-21(29)25(15-19(27)31-2)20(28)22(26)7-9-24(10-8-22)14-17-13-16-5-3-4-6-18(16)23-17/h3-6,13,23H,7-12,14-15H2,1-2H3
• InChIKey: GXDBLISUPHLYMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.660733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.23555
• LogD (pH = 7.4): -0.47265607
• Log P: 0.572223
• 摩尔折射率: 113.8042 cm^3
• 极化性: 45.2691 Å^3
• 极化表面积: 95.18 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: 6
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.52
• 极化表面积: 95.18 Å^2
• 可自由旋转的化学键: 6