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

• ChemBase编号: 657789
• 分子式: C18H29N3O5S
• 平均质量: 399.50496
• 单一同位素质量: 399.18279204
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)CC(=O)OC
• InChI: InChI=1S/C18H29N3O5S/c1-25-10-9-21-17(24)20(13-15(22)26-2)16(23)18(21)5-7-19(8-6-18)14-3-11-27-12-4-14/h14H,3-13H2,1-2H3
• InChIKey: MVHRLWDKRCRVMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [1-(2-methoxyethyl)-2,4-dioxo-8-(tetrahydro-2H-thiopyran-4-yl)-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): -3.722504
• LogD (pH = 7.4): -2.5014474
• Log P: -0.31835297
• 摩尔折射率: 102.6807 cm^3
• 极化性: 40.251137 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: 0.18
• LOG S: -1.95
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5