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

• ChemBase编号: 540244
• 分子式: C18H27N5O5
• 平均质量: 393.43748
• 单一同位素质量: 393.20121899
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)CC(=O)OC
• InChI: InChI=1S/C18H27N5O5/c1-20-11-14(10-19-20)12-21-6-4-18(5-7-21)16(25)22(13-15(24)28-3)17(26)23(18)8-9-27-2/h10-11H,4-9,12-13H2,1-3H3
• InChIKey: MMQRPJXLCCWATP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-8-[(1-methyl-1H-pyrazol-4-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-methylpyrazol-4-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-pyrazol-4-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.54183
• LogD (pH = 7.4): -1.7722456
• Log P: -1.01868
• 摩尔折射率: 111.7436 cm^3
• 极化性: 38.75038 Å^3
• 极化表面积: 97.21 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: 8
• 质子供体: 0
• Log P: -0.34
• LOG S: -1.06
• 极化表面积: 97.21 Å^2
• 可自由旋转的化学键: 6