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

• ChemBase编号: 317827
• 分子式: C22H32N4O3S
• 平均质量: 432.57948
• 单一同位素质量: 432.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CCSC1)CCCc1cccnc1
• InChI: InChI=1S/C22H32N4O3S/c1-29-14-13-26-21(28)25(10-3-5-18-4-2-9-23-16-18)20(27)22(26)7-11-24(12-8-22)19-6-15-30-17-19/h2,4,9,16,19H,3,5-8,10-15,17H2,1H3
• InChIKey: GTIRYLHJJZDUFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-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-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2401896
• LogD (pH = 7.4): -0.58438444
• Log P: 1.081933
• 摩尔折射率: 118.9273 cm^3
• 极化性: 46.261253 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.61
• LOG S: -3.31
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7