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

• ChemBase编号: 783073
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSCC1)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSCC1)Cc1ccccn1
• InChI: InChI=1S/C20H28N4O2S/c1-2-24-19(26)23(15-16-5-3-4-10-21-16)18(25)20(24)8-11-22(12-9-20)17-6-13-27-14-7-17/h3-5,10,17H,2,6-9,11-15H2,1H3
• InChIKey: OLUVBRLTRQQPTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-(thian-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-(2-pyridinylmethyl)-8-(tetrahydro-2H-thiopyran-4-yl)-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): -2.3714097
• LogD (pH = 7.4): -1.1334895
• Log P: 1.0498257
• 摩尔折射率: 107.4656 cm^3
• 极化性: 41.87586 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.36
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3