1-benzyl-3-(pyridin-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 624183
• 分子式: C24H28N4O2S
• 平均质量: 436.56972
• 单一同位素质量: 436.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)Cc1ccccc1)Cc1ncccc1
• Canonical SMILES: O=C1N(Cc2ccccn2)C(=O)C2(N1Cc1ccccc1)CCN(CC2)C1CSCC1
• InChI: InChI=1S/C24H28N4O2S/c29-22-24(10-13-26(14-11-24)21-9-15-31-18-21)28(16-19-6-2-1-3-7-19)23(30)27(22)17-20-8-4-5-12-25-20/h1-8,12,21H,9-11,13-18H2
• InChIKey: ZQEQMTDIUKGBFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-(pyridin-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-benzyl-3-(pyridin-2-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-benzyl-3-(2-pyridinylmethyl)-8-(tetrahydro-3-thienyl)-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): -1.0525825
• LogD (pH = 7.4): 0.5207987
• Log P: 2.2016237
• 摩尔折射率: 122.6182 cm^3
• 极化性: 47.778404 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.3
• LOG S: -3.95
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5