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

• ChemBase编号: 353596
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1nc2c(s1)cccc2)C)C
• InChI: InChI=1S/C19H24N4O2S/c1-13(2)23-17(24)19(21(3)18(23)25)8-10-22(11-9-19)12-16-20-14-6-4-5-7-15(14)26-16/h4-7,13H,8-12H2,1-3H3
• InChIKey: HRKYGWVSTQJROA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-3-isopropyl-1-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-3-isopropyl-1-methyl-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): -0.24643075
• LogD (pH = 7.4): 1.4670769
• Log P: 1.9633335
• 摩尔折射率: 100.5081 cm^3
• 极化性: 40.208954 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.6
• LOG S: -3.04
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2