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

• ChemBase编号: 453103
• 分子式: C17H24N4O5S
• 平均质量: 396.46126
• 单一同位素质量: 396.14674089
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nccs1)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nccs1)CC(=O)OC
• InChI: InChI=1S/C17H24N4O5S/c1-25-9-8-21-16(24)20(12-14(22)26-2)15(23)17(21)3-6-19(7-4-17)11-13-18-5-10-27-13/h5,10H,3-4,6-9,11-12H2,1-2H3
• InChIKey: KYBHCSFFHRTBDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[1-(2-methoxyethyl)-2,4-dioxo-8-(1,3-thiazol-2-ylmethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [1-(2-methoxyethyl)-2,4-dioxo-8-(1,3-thiazol-2-ylmethyl)-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): -2.3893445
• LogD (pH = 7.4): -0.9163312
• Log P: -0.71458083
• 摩尔折射率: 97.3756 cm^3
• 极化性: 38.00526 Å^3
• 极化表面积: 92.28 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: 7
• 质子供体: 0
• Log P: -0.11
• LOG S: -0.72
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 6