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

• ChemBase编号: 527283
• 分子式: C23H30N4O5
• 平均质量: 442.5081
• 单一同位素质量: 442.22162008
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(c3c1cccc3)C)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(c2c1cccc2)C)CC(=O)OC
• InChI: InChI=1S/C23H30N4O5/c1-24-14-17(18-6-4-5-7-19(18)24)15-25-10-8-23(9-11-25)21(29)26(16-20(28)32-3)22(30)27(23)12-13-31-2/h4-7,14H,8-13,15-16H2,1-3H3
• InChIKey: HQRWAXQHUMFPGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.420787
• LogD (pH = 7.4): -0.94307846
• Log P: 0.87589794
• 摩尔折射率: 118.8234 cm^3
• 极化性: 47.02713 Å^3
• 极化表面积: 84.32 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: 2.0
• LOG S: -2.51
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 6