8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 788825
• 分子式: C27H26N4O2S
• 平均质量: 470.58594
• 单一同位素质量: 470.17764709
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: O=C1N(Cc2ccc3c(c2)cccc3)C(=O)C2(N1C)CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C27H26N4O2S/c1-29-26(33)31(17-19-10-11-20-6-2-3-7-21(20)16-19)25(32)27(29)12-14-30(15-13-27)18-24-28-22-8-4-5-9-23(22)34-24/h2-11,16H,12-15,17-18H2,1H3
• InChIKey: KRUUNDGBYKMXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(naphthalen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(2-naphthylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6941361
• LogD (pH = 7.4): 3.4076438
• Log P: 3.9039004
• 摩尔折射率: 132.4035 cm^3
• 极化性: 53.640636 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.29
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4