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

• ChemBase编号: 700389
• 分子式: C20H28N4O3S
• 平均质量: 404.52632
• 单一同位素质量: 404.18821178
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)Cc1cccnc1
• InChI: InChI=1S/C20H28N4O3S/c1-27-11-10-24-19(26)23(14-16-3-2-7-21-13-16)18(25)20(24)5-8-22(9-6-20)17-4-12-28-15-17/h2-3,7,13,17H,4-6,8-12,14-15H2,1H3
• InChIKey: SLOCZJPGYYUWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(3-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9526963
• LogD (pH = 7.4): -1.3172843
• Log P: 0.34870315
• 摩尔折射率: 109.5713 cm^3
• 极化性: 42.584866 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.16
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 5