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

• ChemBase编号: 700208
• 分子式: C26H28N4O4S
• 平均质量: 492.58992
• 单一同位素质量: 492.1831264
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)CCc1ccccc1
• InChI: InChI=1S/C26H28N4O4S/c1-34-23(31)18-29-24(32)26(30(25(29)33)14-11-19-7-3-2-4-8-19)12-15-28(16-13-26)17-22-27-20-9-5-6-10-21(20)35-22/h2-10H,11-18H2,1H3
• InChIKey: QSTOKMRSKGZGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(1,3-benzothiazol-2-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• IUPAC传统名: methyl 2-[8-(1,3-benzothiazol-2-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl [8-(1,3-benzothiazol-2-ylmethyl)-2,4-dioxo-1-(2-phenylethyl)-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): 0.6383216
• LogD (pH = 7.4): 2.3458025
• Log P: 2.8269622
• 摩尔折射率: 131.562 cm^3
• 极化性: 52.41563 Å^3
• 极化表面积: 83.05 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: 3.31
• LOG S: -4.59
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 7