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

• ChemBase编号: 685854
• 分子式: C29H29N5O2S
• 平均质量: 511.63786
• 单一同位素质量: 511.20419619
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCc1ccccc1)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C29H29N5O2S/c35-27-29(13-17-32(18-14-29)21-26-31-24-10-4-5-11-25(24)37-26)34(16-12-22-7-2-1-3-8-22)28(36)33(27)20-23-9-6-15-30-19-23/h1-11,15,19H,12-14,16-18,20-21H2
• InChIKey: RMZISBHTOGZHEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(2-phenylethyl)-3-(3-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): 1.4495127
• LogD (pH = 7.4): 3.2277246
• Log P: 3.7098854
• 摩尔折射率: 143.164 cm^3
• 极化性: 56.654995 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -5.2
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7