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

• ChemBase编号: 465403
• 分子式: C25H34N4O5
• 平均质量: 470.56126
• 单一同位素质量: 470.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CCc1c[nH]c2c1cccc2)C)CC(=O)OC
• InChI: InChI=1S/C25H34N4O5/c1-18(8-9-19-16-26-21-7-5-4-6-20(19)21)27-12-10-25(11-13-27)23(31)28(17-22(30)34-3)24(32)29(25)14-15-33-2/h4-7,16,18,26H,8-15,17H2,1-3H3
• InChIKey: DQBORDZVTWYQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[4-(1H-indol-3-yl)butan-2-yl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-[3-(1H-indol-3-yl)-1-methylpropyl]-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: 17.304565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6129341
• LogD (pH = 7.4): -0.43462694
• Log P: 1.8020267
• 摩尔折射率: 127.7015 cm^3
• 极化性: 50.709526 Å^3
• 极化表面积: 95.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -4.24
• 极化表面积: 95.18 Å^2
• 可自由旋转的化学键: 8