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

• ChemBase编号: 722588
• 分子式: C26H29N5O2S
• 平均质量: 475.60576
• 单一同位素质量: 475.20419619
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(cs1)c1ccccc1)CC2)C)CCCc1ccncc1
• Canonical SMILES: O=C1N(CCCc2ccncc2)C(=O)C2(N1C)CCN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C26H29N5O2S/c1-29-25(33)31(15-5-6-20-9-13-27-14-10-20)24(32)26(29)11-16-30(17-12-26)18-23-28-22(19-34-23)21-7-3-2-4-8-21/h2-4,7-10,13-14,19H,5-6,11-12,15-18H2,1H3
• InChIKey: OZQLRASFXRPKKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[3-(pyridin-4-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[3-(4-pyridinyl)propyl]-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): 0.6789599
• LogD (pH = 7.4): 2.5006142
• Log P: 2.9816236
• 摩尔折射率: 132.0543 cm^3
• 极化性: 52.32786 Å^3
• 极化表面积: 69.64 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: 2.25
• LOG S: -5.08
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7