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

• ChemBase编号: 789042
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sccc1)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccs1)Cc1cccnc1
• InChI: InChI=1S/C21H26N4O3S/c1-28-12-11-25-20(27)24(15-17-4-2-8-22-14-17)19(26)21(25)6-9-23(10-7-21)16-18-5-3-13-29-18/h2-5,8,13-14H,6-7,9-12,15-16H2,1H3
• InChIKey: XZUMSHFIEZTKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-(pyridin-3-ylmethyl)-8-(thiophen-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-(3-pyridinylmethyl)-8-(2-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): -1.7625458
• LogD (pH = 7.4): 0.007115021
• Log P: 1.3492646
• 摩尔折射率: 111.3321 cm^3
• 极化性: 42.98072 Å^3
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.14
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 6