methyl 2-{8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate

• ChemBase编号: 500644
• 分子式: C21H26ClN3O7
• 平均质量: 467.90004
• 单一同位素质量: 467.14592787
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc3c(c1)OCO3)Cl)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc2OCOc2cc1Cl)CC(=O)OC
• InChI: InChI=1S/C21H26ClN3O7/c1-29-8-7-25-20(28)24(12-18(26)30-2)19(27)21(25)3-5-23(6-4-21)11-14-9-16-17(10-15(14)22)32-13-31-16/h9-10H,3-8,11-13H2,1-2H3
• InChIKey: AQUASLUVUDRSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• IUPAC传统名: methyl 2-{8-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetate
• 别名: methyl [8-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-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: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2218587
• LogD (pH = 7.4): 0.42014214
• Log P: 0.78073806
• 摩尔折射率: 113.4119 cm^3
• 极化性: 44.583202 Å^3
• 极化表面积: 97.85 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: 1.9
• LOG S: -1.68
• 极化表面积: 97.85 Å^2
• 可自由旋转的化学键: 6