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

• ChemBase编号: 631081
• 分子式: C17H27N3O5S
• 平均质量: 385.47838
• 单一同位素质量: 385.16714198
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)CC(=O)OC
• InChI: InChI=1S/C17H27N3O5S/c1-24-9-8-20-16(23)19(11-14(21)25-2)15(22)17(20)4-6-18(7-5-17)13-3-10-26-12-13/h13H,3-12H2,1-2H3
• InChIKey: ZJJXCAVMXBXKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [1-(2-methoxyethyl)-2,4-dioxo-8-(tetrahydro-3-thienyl)-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): -3.7638874
• LogD (pH = 7.4): -2.1992064
• Log P: -0.53422016
• 摩尔折射率: 97.9693 cm^3
• 极化性: 38.422775 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.08
• LOG S: -1.61
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5