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

• ChemBase编号: 701386
• 分子式: C21H26N4O5S
• 平均质量: 446.51994
• 单一同位素质量: 446.16239095
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCOC)CC(=O)OC
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CC(=O)OC
• InChI: InChI=1S/C21H26N4O5S/c1-29-12-11-25-20(28)24(14-18(26)30-2)19(27)21(25)7-9-23(10-8-21)13-17-22-15-5-3-4-6-16(15)31-17/h3-6H,7-14H2,1-2H3
• InChIKey: UMMZAOUZNDQERZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(1,3-benzothiazol-2-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4217874
• LogD (pH = 7.4): 0.2856933
• Log P: 0.7668523
• 摩尔折射率: 113.2379 cm^3
• 极化性: 45.40714 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: 1.49
• LOG S: -2.08
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 6