8-(1,3-benzothiazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 680810
• 分子式: C28H34N4O3S
• 平均质量: 506.65956
• 单一同位素质量: 506.23516197
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CC(C)C
• InChI: InChI=1S/C28H34N4O3S/c1-20(2)18-31-26(33)28(32(27(31)34)15-12-21-8-10-22(35-3)11-9-21)13-16-30(17-14-28)19-25-29-23-6-4-5-7-24(23)36-25/h4-11,20H,12-19H2,1-3H3
• InChIKey: PENOVHFBIAZANC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-3-isobutyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.101076
• LogD (pH = 7.4): 3.808557
• Log P: 4.2897167
• 摩尔折射率: 140.9157 cm^3
• 极化性: 56.001045 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.36
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6