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

• ChemBase编号: 629751
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cscc1)CC2)CCOC)CCCc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccsc1)CCCc1cccnc1
• InChI: InChI=1S/C23H30N4O3S/c1-30-14-13-27-22(29)26(10-3-5-19-4-2-9-24-16-19)21(28)23(27)7-11-25(12-8-23)17-20-6-15-31-18-20/h2,4,6,9,15-16,18H,3,5,7-8,10-14,17H2,1H3
• InChIKey: GEXNVYPDGSODES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-[3-(pyridin-3-yl)propyl]-8-(thiophen-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-[3-(3-pyridinyl)propyl]-8-(3-thienylmethyl)-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): -1.0200686
• LogD (pH = 7.4): 0.8218188
• Log P: 1.950055
• 摩尔折射率: 120.904 cm^3
• 极化性: 46.652225 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.33
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 8