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

• ChemBase编号: 440433
• 分子式: C27H30N4O5S
• 平均质量: 522.6159
• 单一同位素质量: 522.19369108
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccc(cc1)OC)CC(=O)OC
• Canonical SMILES: COC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C27H30N4O5S/c1-35-20-9-7-19(8-10-20)11-14-31-26(34)30(18-24(32)36-2)25(33)27(31)12-15-29(16-13-27)17-23-28-21-5-3-4-6-22(21)37-23/h3-10H,11-18H2,1-2H3
• InChIKey: YIPPTHMBOKPWQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[8-(1,3-benzothiazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-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-(4-methoxyphenyl)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
• 别名: methyl {8-(1,3-benzothiazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-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): 0.4806503
• LogD (pH = 7.4): 2.1881313
• Log P: 2.6692908
• 摩尔折射率: 138.0252 cm^3
• 极化性: 54.944138 Å^3
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.36
• 极化表面积: 92.28 Å^2
• 可自由旋转的化学键: 7