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

• ChemBase编号: 506962
• 分子式: C27H31N5O2S
• 平均质量: 489.63234
• 单一同位素质量: 489.21984626
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc(cs1)c1ccccc1)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1scc(n1)c1ccccc1)CCCc1cccnc1
• InChI: InChI=1S/C27H31N5O2S/c1-2-32-26(34)31(15-7-9-21-8-6-14-28-18-21)25(33)27(32)12-16-30(17-13-27)19-24-29-23(20-35-24)22-10-4-3-5-11-22/h3-6,8,10-11,14,18,20H,2,7,9,12-13,15-17,19H2,1H3
• InChIKey: IFCDLESCSPKADS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.085398
• LogD (pH = 7.4): 2.875555
• Log P: 3.3384316
• 摩尔折射率: 136.8029 cm^3
• 极化性: 54.17028 Å^3
• 极化表面积: 69.64 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 2.78
• LOG S: -5.2
• 极化表面积: 69.64 Å^2