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

• ChemBase编号: 830945
• 分子式: C22H23N5O2S
• 平均质量: 421.51532
• 单一同位素质量: 421.157246
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(s1)cccc3)CC2)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23N5O2S/c1-25-21(29)27(14-16-5-4-10-23-13-16)20(28)22(25)8-11-26(12-9-22)15-19-24-17-6-2-3-7-18(17)30-19/h2-7,10,13H,8-9,11-12,14-15H2,1H3
• InChIKey: CKJYQXVRGYWUHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-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-methyl-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(1,3-benzothiazol-2-ylmethyl)-1-methyl-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): -0.5847452
• LogD (pH = 7.4): 1.1994934
• Log P: 1.6967511
• 摩尔折射率: 113.7964 cm^3
• 极化性: 45.217873 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.04
• LOG S: -3.08
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4