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

• ChemBase编号: 345130
• 分子式: C20H31N3O5
• 平均质量: 393.47724
• 单一同位素质量: 393.22637111
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC1CC=CCC1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)CC1CCC=CC1)CC(=O)OC
• InChI: InChI=1S/C20H31N3O5/c1-27-13-12-23-19(26)22(15-17(24)28-2)18(25)20(23)8-10-21(11-9-20)14-16-6-4-3-5-7-16/h3-4,16H,5-15H2,1-2H3
• InChIKey: SVHFNTNCFLKVTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(cyclohex-3-en-1-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(cyclohex-3-en-1-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(3-cyclohexen-1-ylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8750803
• LogD (pH = 7.4): -1.935897
• Log P: 0.5813484
• 摩尔折射率: 105.0892 cm^3
• 极化性: 40.59913 Å^3
• 极化表面积: 79.39 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: 0
• Log P: 1.75
• LOG S: -2.16
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6