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

• ChemBase编号: 318742
• 分子式: C28H28N4O2S
• 平均质量: 484.61252
• 单一同位素质量: 484.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CC)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H28N4O2S/c1-2-32-27(34)31(18-21-10-7-9-20-8-3-4-11-22(20)21)26(33)28(32)14-16-30(17-15-28)19-25-29-23-12-5-6-13-24(23)35-25/h3-13H,2,14-19H2,1H3
• InChIKey: VJNZCONLDTYODF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(naphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(1-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): 2.0720675
• LogD (pH = 7.4): 3.7795484
• Log P: 4.2607083
• 摩尔折射率: 137.1521 cm^3
• 极化性: 55.48662 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.24
• LOG S: -5.02
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4