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

• ChemBase编号: 380731
• 分子式: C25H29N5O2S
• 平均质量: 463.59506
• 单一同位素质量: 463.20419619
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(s1)cccc2)CCCc1cccnc1
• InChI: InChI=1S/C25H29N5O2S/c1-2-30-24(32)29(14-6-8-19-7-5-13-26-17-19)23(31)25(30)11-15-28(16-12-25)18-22-27-20-9-3-4-10-21(20)33-22/h3-5,7,9-10,13,17H,2,6,8,11-12,14-16,18H2,1H3
• InChIKey: VWGAYQUYTZMFHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-[3-(pyridin-3-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-1-ethyl-3-[3-(3-pyridinyl)propyl]-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): 0.5056928
• LogD (pH = 7.4): 2.304298
• Log P: 2.786789
• 摩尔折射率: 127.901 cm^3
• 极化性: 50.742714 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -4.3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6