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

• ChemBase编号: 705594
• 分子式: C23H25N5O2S
• 平均质量: 435.5419
• 单一同位素质量: 435.17289607
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C23H25N5O2S/c1-2-28-22(30)27(15-17-7-5-6-12-24-17)21(29)23(28)10-13-26(14-11-23)16-20-25-18-8-3-4-9-19(18)31-20/h3-9,12H,2,10-11,13-16H2,1H3
• InChIKey: JADXZGBYSDHFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-(2-pyridinylmethyl)-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): -0.070694156
• LogD (pH = 7.4): 1.6536515
• Log P: 2.135031
• 摩尔折射率: 118.0228 cm^3
• 极化性: 47.0592 Å^3
• 极化表面积: 69.64 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: 5
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.6
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4