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

• ChemBase编号: 595701
• 分子式: C24H27N5O3S
• 平均质量: 465.56788
• 单一同位素质量: 465.18346075
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)Cc1cccnc1
• InChI: InChI=1S/C24H27N5O3S/c1-32-14-13-29-23(31)28(16-18-5-4-10-25-15-18)22(30)24(29)8-11-27(12-9-24)17-21-26-19-6-2-3-7-20(19)33-21/h2-7,10,15H,8-9,11-14,16-17H2,1H3
• InChIKey: LKHLXVBUSVTNDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyethyl)-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-methoxyethyl)-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.61059624
• LogD (pH = 7.4): 1.1676153
• Log P: 1.6497756
• 摩尔折射率: 124.8399 cm^3
• 极化性: 49.598923 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.26
• LOG S: -2.68
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6