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

• ChemBase编号: 359177
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSC1)CCCc1cccnc1
• InChI: InChI=1S/C21H30N4O2S/c1-2-25-20(27)24(11-4-6-17-5-3-10-22-15-17)19(26)21(25)8-12-23(13-9-21)18-7-14-28-16-18/h3,5,10,15,18H,2,4,6-9,11-14,16H2,1H3
• InChIKey: DXPZDEAZWCLYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-[3-(3-pyridinyl)propyl]-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): -1.8364067
• LogD (pH = 7.4): -0.18060216
• Log P: 1.4857165
• 摩尔折射率: 112.6324 cm^3
• 极化性: 43.716885 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -3.71
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5