1-(2-methoxyethyl)-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 643758
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(nc1)c1ccccc1)CC2)CCOC)Cc1cnccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnc(s1)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C26H29N5O3S/c1-34-15-14-31-25(33)30(18-20-6-5-11-27-16-20)24(32)26(31)9-12-29(13-10-26)19-22-17-28-23(35-22)21-7-3-2-4-8-21/h2-8,11,16-17H,9-10,12-15,18-19H2,1H3
• InChIKey: DLEFRFHERDDYTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-8-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3-(3-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.62791884
• LogD (pH = 7.4): 1.2056051
• Log P: 2.2523856
• 摩尔折射率: 144.5363 cm^3
• 极化性: 52.35557 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.62
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 7